task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ncccc1CN1CCN2C(=O)C(=O)NC[C@@H]2C1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCN1CCO[C@H](c2ccc(C)cc2C)C1
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH+]1CCC[C@@H](C(=O)Nc2ccc(OC(F)F)c(F)c2)C1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc([C@@H]2C3=C([O-])CC(C)(C)CC3=NC3=NC(SCC)=NC(=O)[C@@H]32)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
C[C@@H]1CN(CC(=O)N(C)[C@@H](C)c2ccc(Cl)cc2)C[C@H](C)O1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
Cc1cc(F)ccc1CCNCc1cn2ccccc2[nH+]1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC[C@@H](O)c1ccc(Cl)cc1)C(=O)Nc1cccnc1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CN2CCSC[C@@H]2S(C)(=O)=O)cc(cc[nH+]1)NN
### Response:
CS(=O)(=O)[C@H]1CSCCN1Cc1cc(NN)cc[nH+]1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc([C@H](C)NC(=O)N(C)CCS(C)(=O)=O)cc1F
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(C)S(=O)(=O)N[C@@H](C)COc1ccc(F)cc1F
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccc(CN(C)C(=O)CCC(C)(C)C)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(N)=[NH+]Cc1ccc2c(c1)OCCO2
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc(N)nc(SC)n1
Fragment 2: [16*]c1ccc(Cl)cc1
### Response:
CSc1nc(N)cc(Nc2ccc(Cl)cc2)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@@H](C)[C@@H]([C@H]1n1c2n(C)nc(c2nc1CCl)CC)C
### Response:
CCc1nn(C)c2c1nc(CCl)n2[C@H]1CC[C@@H](C)[C@@H]1C |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NCC[NH+](C)C)(=O)C1CCN(CC1)C(Nc1cc(ccc1)C)=O
### Response:
Cc1cccc(NC(=O)N2CCC(C(=O)NCC[NH+](C)C)CC2)c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=c1[nH]cnc(Nc2cc(Cl)ccc2Cl)c1[N+](=O)[O-]
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC[C@@]([8*])(C)O
Fragment 2: [16*]c1cnn(C)c1
### Response:
C/C(=C/C(=O)NC[C@@](C)(O)c1cnn(C)c1)c1ccccc1F |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
CCOCC(=O)N1CCC([NH+]2CCC[C@@H](C(=O)N3CCN(C)CC3)C2)CC1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOc1c(Br)cc(CNc2cc(OC)cc[nH+]2)cc1OC
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1c(CCNC(=O)c2cc(Br)cnc2Cl)n[nH]c1=S
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CC(C)n1c(CCNC(=O)c2cc(F)cc3[nH]cnc23)n[nH]c1=S
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(#N)c1ccc(cc1)O[C@@H](C(NC[C@@H]1OCCN(Cc2ccccc2)C1)=O)C
### Response:
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1C[NH+](CCN2C(=O)NC(C)(C)C2=O)C[C@@H](C)S1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CN(C)C(=O)CCc1cccc(NC(=S)NC(=O)c2ccc(Cl)cc2)c1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1cccc(c1SC(F)F)Cl)C(=O)c1scnc1C1CC1
### Response:
O=C(Nc1cccc(Cl)c1SC(F)F)c1scnc1C1CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCC(CC1)N1C[C@@H](CCC1=O)C(NCC1(CCCC1)[NH+]1CCCCC1)=O
### Response:
O=C(NCC1([NH+]2CCCCC2)CCCC1)[C@@H]1CCC(=O)N(C2CCCCCC2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Clc1cc(c(NNC(NCC#C)=O)c(c1)Cl)Cl
### Response:
C#CCNC(=O)NNc1c(Cl)cc(Cl)cc1Cl |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc(CN(C2CC2)C(c2ccc(-c3ccc(F)cc3)o2)=O)ccc1
### Response:
O=C(c1ccc(-c2ccc(F)cc2)o1)N(Cc1ccccn1)C1CC1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
CCc1cccc2c(C3=CCN(C(=O)Nc4ccccc4OC)CC3)c[nH]c12
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(cc(c(F)cc1)CNC(=O)c1c(C)c2cc(ccc2o1)Cl)C#N
### Response:
Cc1c(C(=O)NCc2cc(C#N)ccc2F)oc2ccc(Cl)cc12 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@H](O)CCC(=O)NC[C@](C)(O)CO
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1ccccc1SCC(=O)Nc1nc(C[NH+]2CCC(C)CC2)cs1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1ccc(NC(=O)C[n+]2ccc(Cc3ccccc3)cc2)cc1Cl
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(=O)N1CCC[C@@H]1C(=O)N(CC)CC)CCN1CCCCCC1=O
### Response:
CCN(CC)C(=O)[C@H]1CCCN1C(=O)NCCCN1CCCCCC1=O |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
O=C(Nc1ccc(F)cc1)[C@H]1CC(=O)N(CCc2ccccc2)/C(=N/c2ccc(F)cc2)S1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)c(F)c1
Fragment 2: [5*]Nc1ncnc(N[5*])c1[N+](=O)[O-]
### Response:
COC(=O)c1ccccc1Nc1ncnc(Nc2ccc(F)c(F)c2)c1[N+](=O)[O-] |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(OCCn2c(nc3ccccc23)[C@@H](NC(=O)C)C)ccc(C)c(C)c1
### Response:
CC(=O)N[C@@H](C)c1nc2ccccc2n1CCOc1ccc(C)c(C)c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccc(CC(=O)N(Cc2cccnc2)c2nc3c(F)cccc3s2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)c1ccc(NC(=O)[C@@H](C)Cc2c(C)noc2C)cc1C
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1cn(C)nc1CC
Fragment 2: [1*]C(=O)[C@@H]1C[C@@H]1[N+](=O)[O-]
### Response:
CCc1nn(C)cc1CNC(=O)[C@@H]1C[C@@H]1[N+](=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(CCCn1cncn1)N1CCC[C@@H](N2CCNC2=O)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CCCC1(Cc2c(C)cc(C)cc2C)C[NH2+]C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(cc(nc1N1CCN(CC1)C(C[C@H](n1cccc1)C)=O)OC)C
### Response:
COc1cc(C)nc(N2CCN(C(=O)C[C@@H](C)n3cccc3)CC2)n1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CN1CC[NH+]([C@]2(C(=O)[O-])CCCC2(C)C)CC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
N#Cc1nccn1-c1ncc(C(F)(F)F)cc1Cl
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N[C@H]1CCCc2ccc(F)cc21
Fragment 2: [8*]COC
### Response:
COCc1nc(C)c(C(=O)N[C@H]2CCCc3ccc(F)cc32)s1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(c1ccc(cc1)N[C@@H](C(=O)Nc1c(C)nn(C)c1C)C)C(NCC=C)=O
### Response:
C=CCNC(=O)Nc1ccc(N[C@H](C)C(=O)Nc2c(C)nn(C)c2C)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H]([8*])C[8*]
Fragment 2: [14*]c1csc(C)n1
### Response:
Cc1nc(C[C@H](C[NH2+]C2CC2)c2ccc(Br)cc2)cs1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccc(c(c1)F)OCCSCc1csc(n1)-c1occc1
### Response:
Fc1ccccc1OCCSCc1csc(-c2ccco2)n1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(NC1CC1)c1nc(-c2ccncc2)no1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOc1ccc(CN(C(=O)c2ccc(Cl)cc2Cl)[C@H]2CCS(=O)(=O)C2)cc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NC(=O)c1cccnc1N1CCN(c2ccc([N+](=O)[O-])c3cnccc23)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)(C)c1ccc2occ(CC(=O)Nc3ccccc3F)c2c1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(C)cc1C
Fragment 2: [5*]Nc1ccc2oc([14*])nc2c1
### Response:
Cc1ccc(OCC(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c(C)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(N[C@@H](C)COC)(=O)(=O)c1cc(NC(C)=O)c(OC)cc1
### Response:
COC[C@H](C)NS(=O)(=O)c1ccc(OC)c(NC(C)=O)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H](CC(=O)N[C@@H]1CC[NH+](Cc2ccccc2)[C@@H](C)C1)c1ccc(F)cc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccccc1
Fragment 2: [1*]C(=O)C[4*]
### Response:
CCc1cc(NC(=O)CN[C@@H](c2ccccc2)C(F)(F)F)n(C)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(ccc1OC)NC(=O)Nc1ncc(Br)c(C)c1
### Response:
COc1ccc(NC(=O)Nc2cc(C)c(Br)cn2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@H]2CCCN2C(=O)Nc2ccc3c(c2)CCO3)cc1OC
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)C1=C(N)N(c2ccccc2)C2=C(C(=O)CC(C)(C)C2)[C@H]1c1cccs1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CC[S@@](=O)c1ccc2c(c1)OCCO2)NCCC(F)(F)F
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)C[NH+](C)[C@H]1CCCCC[C@@H]1C[NH3+]
### Response:
3 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCN(Cc1cccs1)C(=O)c1[nH]c(C)c(C(C)=O)c1C
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=CN[C@H](C(=O)[O-])[C@@H]1CCO[C@@]2(CCOC2)C1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[NH+]1CC[C@](O)(Cc2ccc(O)cc2)C1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCCC[C@H]1[13*]
Fragment 2: [5*]N1CCCC[C@H]1C[8*]
### Response:
Cc1cnn(C[C@@H]2CCCCN2C(=O)CCc2ccsc2)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [6*]C(=O)CN1C(=O)[C@H](C)CN(C=O)c2ccccc21
Fragment 2: [16*]c1ccccc1
### Response:
C[C@@H]1CN(C=O)c2ccccc2N(CC(=O)c2ccccc2)C1=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NC1CCC(O)CC1
Fragment 2: [1*]C(=O)N[5*]
### Response:
O=C(NC1CCC(O)CC1)N[C@@H]1CCN(c2c(F)cccc2F)C1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOC(=O)CSc1nc(C2CC2)ns1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(C[N+]12CCC(CC1)[C@H](O)C2)c1ccc(Br)cc1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCc1nc2ccccc2n1Cc1c(Cl)cccc1Cl
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]NCc1cccnc1[14*]
Fragment 2: [3*]Oc1ncccc1CN[5*]
### Response:
CC[C@@H](O)C(=O)NCc1cccnc1Oc1ccccc1OC |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1[C@]([C@H](CCSc2scnn2)CC1)(C(N)=O)[NH2+]CC
### Response:
CC[NH2+][C@@]1(C(N)=O)CCC[C@H]1CCSc1nncs1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
N#Cc1ccc(NC(=O)N2CCN(Cc3ccc(OC(F)(F)F)cc3)CC2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C[C@@H]([NH2+]C2CCN(CC2)S(=O)(=O)C2CC2)Cc2c1[nH]c1c2cccc1
### Response:
O=S(=O)(C1CC1)N1CCC([NH2+][C@@H]2CCc3[nH]c4ccccc4c3C2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(s1)Cl)S(=O)(=O)N1CCC(CC(=O)N2CCN(C(=O)c3ccco3)CC2)CC1
### Response:
O=C(CC1CCN(S(=O)(=O)c2ccc(Cl)s2)CC1)N1CCN(C(=O)c2ccco2)CC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(=O)N(c1ccccc1)c1nc(-c2nc3cc(Cl)ccc3n2C)cs1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC[C@@H]1CCC[NH+]1Cc1cccc(O)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cnn(CC[NH2+]C[C@@H](O)c2ccc(C(F)(F)F)cc2)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(Cl)cc2c(c1)nc(NCC(=O)NCCOC)cc2C#N
### Response:
COCCNC(=O)CNc1cc(C#N)c2cc(Cl)ccc2n1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCn1ncc(C[NH+](Cc2ccc(F)cc2)C[C@H]2CCCO2)c1C
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc2nc(NC3=NC(=O)[C@@H](CC(=O)[O-])N3)nc(C)c2c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1ccccc1
Fragment 2: [4*]CCS[11*]
### Response:
O=C(NCCSc1ccccc1)NCCC(=O)N1CCCC1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH2+]C1CCC([NH+](C)C2[C@@H](C)CCC[C@@H]2C)CC1
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1csc([C@@H](C)NC(=O)N[C@@H](Cc2ccccc2)C2CC2)n1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)=CC[NH+]1C[C@H]2CC[C@@H]1CN(C(=O)c1ccc3c(c1)OCO3)C2
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCC[C@H](C)C(=O)N[C@@H](C)COC
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(Nc1cccc(c1)C(=O)OC)(=O)C1CCN(C(c2ccc(c3c2cccc3)OC)=O)CC1
### Response:
COC(=O)c1cccc(NC(=O)C2CCN(C(=O)c3ccc(OC)c4ccccc34)CC2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C(C(N2CCCC[C@@H]2c2ncc(-c3cccc(c3)F)[nH]2)=O)C[C@@H](O[C@H]1C)C
### Response:
C[C@H]1CC(C(=O)N2CCCC[C@@H]2c2ncc(-c3cccc(F)c3)[nH]2)C[C@H](C)O1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN1C(=O)[C@H](CC(=O)NCCc2ccccc2)S/C1=N\c1cccc(C(F)(F)F)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc2nc(C)n([9*])c(=O)c2c1
Fragment 2: [1*]C(=O)CCCC
### Response:
CCCCC(=O)Nc1ccc2nc(C)n(-c3ccc(Cl)cc3)c(=O)c2c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [9*]n1ccnn1
Fragment 2: [4*]Cc1ccc2cc(OC)ccc2c1
### Response:
COc1ccc2cc(C[NH+]3CCC[C@H](Cn4ccnn4)C3)ccc2c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(c(nnn1)SCC(=O)Nc1cc(NC(C)=O)ccc1)-c1cc(ccc1)F
### Response:
CC(=O)Nc1cccc(NC(=O)CSc2nnnn2-c2cccc(F)c2)c1 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
O=C(CC(=O)c1ccccc1)NCc1ccc(Cl)cc1Cl
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCNC(=O)[C@@H](C)NC(=O)[C@H]1CCCN(C(=O)Nc2cccc(C)c2)C1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cccc(F)c1[C@H](C)NC(=O)N(C)C[C@H]1CC[NH+](C)C1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CN1CCN(S(=O)(=O)c2ccc3c(c2)CCCC3)CC1)NC1CCCC1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@@H]1CN([5*])C[C@@H]1CO
Fragment 2: [5*][NH+](C)CC
### Response:
CC[NH+](C)C[C@@H]1CN(C(=O)c2nc3ccccc3n(C)c2=O)C[C@@H]1CO |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN([C@@H](C)c2c(sc(C)c2)C)C[C@@H]2[NH+]1CCC2
### Response:
Cc1cc([C@H](C)N2CC[NH+]3CCC[C@@H]3C2)c(C)s1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCc1cccc([16*])c1
Fragment 2: [5*]NCC[8*]
### Response:
COC(=O)c1cccc(CCNC(=O)N[C@@H]2CCc3c(O)cccc32)c1 |
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