task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [16*]c1ccc(F)c(F)c1
### Response:
O=C(CCc1ccc(F)c(F)c1)NCCc1ccccn1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C(CC)CC
Fragment 2: [5*]Nc1cccc2ccccc12
### Response:
CCC(CC)C(=O)Nc1cccc2ccccc12 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COC(=O)c1cc2nc(n(c(c2cc1)=O)CCCN1C(CCC1)=O)[S-]
### Response:
COC(=O)c1ccc2c(=O)n(CCCN3CCCC3=O)c([S-])nc2c1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)[C@@H](C)[C@H](C)[NH2+]CC1CCCCC1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[NH+](C)(C)Cc1c(cccc1)NC(c1ccc(cc1)-n1c(ccc1C)C)=O
### Response:
Cc1ccc(C)n1-c1ccc(C(=O)Nc2ccccc2C[NH+](C)C)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)([O-])c1cc(ccc1)/N=C1\S/C(=C/c2ccco2)C(N1CC=C)=O
### Response:
C=CCN1C(=O)/C(=C\c2ccco2)S/C1=N\c1cccc(C(=O)[O-])c1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COC(=O)C1=C(C)N(C)C(C)=C(C(=O)OC)C1c1ccc(Cl)cc1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(CCN(C(=O)c2ccco2)CC1)CNC(c1cnc2n(c1=O)ccs2)=O
### Response:
O=C(NCC1CCN(C(=O)c2ccco2)CC1)c1cnc2sccn2c1=O |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCN(CC)C(=O)[C@H]1CCC[NH+]1Cc1nc2c(s1)C[C@H](C)CC2
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cnn(CC[NH2+]Cc2nnc(C3CC3)o2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(CC(N(C)C1)=O)c1n(c2c(n1)cccc2)CCCOc1cccc2ccccc12
### Response:
CN1C[C@@H](c2nc3ccccc3n2CCCOc2cccc3ccccc23)CC1=O |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCc1csc([C@@H]2CCCN(C(=O)c3ccn(C)c(=O)c3)C2)n1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCN[C@@]1(C#N)CC[C@@H](OC(C)(C)C)C1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCCN1c1cc(cc[nH+]1)CNC(=O)N1CCC(c2nc(C)no2)CC1
### Response:
Cc1noc(C2CCN(C(=O)NCc3cc[nH+]c(N4CCCC4)c3)CC2)n1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC1(CC([O-])=O)CCC1)(=O)c1c([N+]([O-])=O)cccc1
### Response:
O=C([O-])CC1(NC(=O)c2ccccc2[N+](=O)[O-])CCC1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCOc1cc2c(cc1CNC(=O)CCc1ccc(F)cc1)O[C@@H](C)C2
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(NC(=O)C(=O)NCCC(F)(F)F)ccccc1C(=O)NC(C)(C)C
### Response:
CC(C)(C)NC(=O)c1ccccc1NC(=O)C(=O)NCCC(F)(F)F |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COC(=O)c1ccc(CNc2nc(C)c(-c3ccn(-c4ccc5c(c4)OCO5)n3)s2)cc1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(=O)N(C[C@H](C(N(c2scc(n2)-c2ccc(S(=O)(C)=O)cc2)CC=C)=O)C1)C1CCCC1
### Response:
C=CCN(C(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)c1nc(-c2ccc(S(C)(=O)=O)cc2)cs1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(-c2ncnc(N)n2)cc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]Cc1ccc(O)cc1
Fragment 2: [5*][NH2+]C1CC1
### Response:
Oc1ccc(Cn2ccc(C[NH2+]C3CC3)n2)cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCN([5*])CC1
Fragment 2: [1*]C(=O)N/N=C/c1ccc(Br)cc1
### Response:
O=C(N/N=C/c1ccc(Br)cc1)N1CCN(c2ccccc2)CC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(Cc1ccccc1)C(=O)c1ccc2c(n1)NC(=O)CC2
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c3n(-c4cccc(c4)[N+](=O)[O-])nc(-c4ccccc4)c3cnc2ccc(F)c1
### Response:
O=[N+]([O-])c1cccc(-n2nc(-c3ccccc3)c3cnc4ccc(F)cc4c32)c1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
COc1ccc(N)cc1-c1ccccc1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CSc1ccc(CNC(=O)N2CCC[C@H]2c2nncn2C)cc1C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H](Oc1ccc(C#N)cc1)C(=O)NC[C@H]1CN(Cc2ccccc2)CCO1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1cccs1
Fragment 2: [9*]n1nnnc1[14*]
### Response:
CC(C)C[C@@H](c1nnnn1Cc1cccs1)N1CCN(c2ccccc2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(S(=O)(=O)N[C@@H](c2n[nH]c(C)n2)C(C)C)cc1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1cccc(OC)c1
Fragment 2: [5*]NS(=O)(=O)N([5*])C
### Response:
COc1cccc(CN(C)S(=O)(=O)N[C@H](C)c2ccccc2C)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
Cc1cc(C)cc(C)c1/C=N/NC(C(Nc1ccc(C([O-])=O)cc1)=O)=O
### Response:
Cc1cc(C)c(/C=N/NC(=O)C(=O)Nc2ccc(C(=O)[O-])cc2)c(C)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC[NH2+][C@@H](c1cscc1C)c1cc(C)cnc1N
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1ccc(C(=O)NCC(=O)N2CCCC[C@@H]2CCOC(C)C)cc1C
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N#C/C(=C\c1ccc(N2CCOCC2)cc1)[C@@H]1[NH+]=c2cc(Br)cnc2=[NH+]1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(N[C@@H](C)c1ccc(-n2ccnc2C)cc1)NCc1cnc(cc1)Cl
### Response:
Cc1nccn1-c1ccc([C@H](C)NC(=O)NCc2ccc(Cl)nc2)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(CCc2noc(n2)[C@@H]2CCCO2)c(ncc1)-c1nc2CCCCc2s1
### Response:
c1cn(CCc2noc([C@@H]3CCCO3)n2)c(-c2nc3c(s2)CCCC3)n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1cc(=O)oc2c(C)c(OCC(=O)N(CCC#N)c3ccccc3)ccc12
### Response:
0 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCOC(=O)[C@@](C)(NC(=O)c1cnn2cc(Br)cnc12)C(C)C
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1sc2nc(C[NH+]3CCN(C[C@@H](C#N)CCC#N)CC3)[nH]c(=O)c2c1C
### Response:
5 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
Cc1nn2c(C)c(C(=O)NCc3ccccc3F)cnc2c1-c1ccc(F)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
CC[NH2+][C@H]1CC[C@H](OCC2CCCCC2)C1
### Response:
No |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H]([4*])C(C)C
Fragment 2: [1*]C(=O)N1c2ccccc2N=C(O)[C@@H]1[13*]
### Response:
CC(C)[C@H](NC(=O)N1c2ccccc2N=C(O)[C@@H]1C(C)C)C(=O)N1CCC(C(=O)[O-])CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](Nc1ncc(C)c(-c2cnn(C)c2)n1)[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1nn(C)c(=O)c(C(=O)NCC2CCCCCCC2)c1C
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1ccc(NC(=O)N2CCC[C@H](CO)C2)cc1Cl
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCc1nnc(NC(=O)[C@H]2CC(=O)N(c3ccc(F)cc3)C2)s1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(ccc(c(c1)S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1)Cl)C(=O)/N=c1\n(C)ccs1
### Response:
C[C@@H]1CN(S(=O)(=O)c2cc(C(=O)/N=c3/sccn3C)ccc2Cl)C[C@@H](C)O1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CSc1nc2ccccc2o1)OCc1cc(-c2cccs2)on1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1ccc(N[5*])cc1
Fragment 2: [1*]C(=O)c1ccc2c(c1)[nH]c(=O)n2C
### Response:
Cn1c(=O)[nH]c2cc(C(=O)Nc3ccc(NC(=O)OC(C)(C)C)cc3)ccc21 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(=O)(NCC1CC1)[C@@H]1CN(CCC1)C(=O)[C@@H]1CN(CC[NH+](C)C)C(=O)C1
### Response:
C[NH+](C)CCN1C[C@@H](C(=O)N2CCC[C@H](C(=O)NCC3CC3)C2)CC1=O |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [9*]n1cccc1
### Response:
CC[C@H](C(=O)N(C)Cc1ccc(C)o1)n1cccc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(/C=C(/C)C[NH2+]C2CCC(Oc3ccc(C#N)cn3)CC2)cc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1ccc(Br)c(NCc2nc(C)cs2)c1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CCn1nc(C)c(CNC(=O)[C@H]2[NH+]=c3ccccc3=C2NC(=O)c2cccc(C)c2)c1C
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)Cn1cc(/C=C2/C(=O)N(c3cccc(F)c3)C(=O)N=C2[O-])c2ccccc21
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
Cc1csc(/N=C2/S/C(=C\c3cccc(Cl)c3)C(=O)N2C)n1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc2c1N[C@@H](c1cccc([N+](=O)[O-])c1)[C@H]1CC=C[C@H]21
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1(c(nnn1)SCc1ccccc1Cl)-c1ccc(cc1)C
### Response:
Cc1ccc(-n2nnnc2SCc2ccccc2Cl)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCc2c(sc(NC(=O)c3cc4[nH]c(c(n(c4cc3)CC)=O)=O)n2)CC1
### Response:
CCn1c(=O)c(=O)[nH]c2cc(C(=O)Nc3nc4c(s3)CCCCC4)ccc21 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N([5*])Cc1ccco1
Fragment 2: [16*]c1ccc(C)c([N+](=O)[O-])c1
### Response:
Cc1ccc(NC(=O)N(Cc2ccco2)C[C@H]2CCCO2)cc1[N+](=O)[O-] |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CSCC(=O)NC1CCCC1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)n1cnnc1C[NH2+][C@@H]1C[C@H]2CC[C@]1(C)C2(C)C
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1cc(/C=C/C(=O)c2cc3cccc(OC)c3o2)cc2c1OCCO2
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc2c(c1)N(C(=O)[C@@H](C)OCC1CC1)CCO2
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)c(Cl)c2)ccn1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1C(C)(OCC[C@]1(Cc1nc(cs1)-c1ccccc1)O)C
### Response:
CC1(C)C[C@](O)(Cc2nc(-c3ccccc3)cs2)CCO1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(ccc(O)c1C[NH+]1CCC[C@H](COCC)C1)C
### Response:
CCOC[C@H]1CCC[NH+](Cc2nc(C)ccc2O)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1noc(C)c1S(=O)(=O)N1CCC(C(=O)NNC(=O)c2ccc(Cl)cc2)CC1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@H]1C[C@H](C)CC[C@@H]1[NH2+][C@@H]1CCN(c2cc(C)nn2C)C1=O
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1=c2ccccc2=[NH+]C(=O)[C@H]1Cl
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCc1nn(C)cc1CNC(=O)NCC(C)(C)Cc1ccccc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C/C=C/CC[NH2+][C@@H]1CCc2ccc(F)cc21
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(N[C@H](C(N)=O)C(C)(C)C)c1c(Br)c(c(OC)cc1)OC
### Response:
COc1ccc(CN[C@H](C(N)=O)C(C)(C)C)c(Br)c1OC |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COc1cc(CC[NH2+][C@H](C)c2ccc(N3CCCCC3)cc2)ccc1O
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc(F)ccc1C
Fragment 2: [1*]C(=O)c1cccc(S([12*])(=O)=O)c1
### Response:
Cc1ccc(F)cc1NC(=O)c1cccc(S(=O)(=O)N2C[C@@H](C)C[C@H](C)C2)c1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
C[C@@H](CS(=O)(=O)[C@@H]1CCC[C@H](S(C)(=O)=O)C1)C(=O)[O-]
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(CC[C@H](C)NC(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCCO
Fragment 2: [5*]N([5*])c1nc(Cl)ncc1F
### Response:
CC(C)N(CCCO)c1nc(Cl)ncc1F |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCNC(=O)N1C[C@@H](c2ccc(OC)cc2)[C@@H]2[C@H]1C1CC[NH+]2CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[C@@H](C)N(CC(F)(F)F)C(=O)c1cn(CC(=O)N(C)C)nn1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(C)c1N(CC(=O)N/N=C/c1cc(C)n(-c2cccc(Cl)c2)c1C)S(C)(=O)=O
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(CCCS(=O)(=O)c1ccc(F)cc1)Nc1nnc(-c2cc3ccccc3o2)o1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1(CC(C)C)C[C@](O)(N(C(=O)c2ccc(F)cc2)N=1)C(F)(F)F
### Response:
CC(C)CC1=NN(C(=O)c2ccc(F)cc2)[C@](O)(C(F)(F)F)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cn1cc(C#N)cc1C(=O)Nc1ccccc1N1CCCCCC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)c1ncoc1-c1ccc(C)cc1)(C[C@H](O)COC)C
### Response:
COC[C@@H](O)CN(C)C(=O)c1ncoc1-c1ccc(C)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(CN(C(C)C)CC(N)=S)cc(Br)cc(c1)F
### Response:
CC(C)N(CC(N)=S)Cc1cc(F)cc(Br)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(C[C@@H](C(Nc2cccc(C(F)(F)F)c2)=O)C1)C([C@H]1N=NC(=C1)c1ncccc1)=O
### Response:
O=C(Nc1cccc(C(F)(F)F)c1)[C@H]1CCCN(C(=O)[C@@H]2C=C(c3ccccn3)N=N2)C1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]Nc1cc[nH+]cc1[O-]
Fragment 2: [1*]C(=O)[C@@H]1CCO[C@@H]1C
### Response:
C[C@H]1OCC[C@H]1C(=O)Nc1cc[nH+]cc1[O-] |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC[C@H]1CC[NH+](Cc2cc(Cl)c(OCC(N)=O)c(OC)c2)C1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(CC)c1c(C([C@H](c2ccccn2)C#N)=O)cc(cc1)Cl
### Response:
CCSc1ccc(Cl)cc1C(=O)[C@@H](C#N)c1ccccn1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]Oc1ccc(C[4*])cc1
Fragment 2: [5*][NH+]1CCC([15*])CC1
### Response:
C#CCOc1ccc(C[NH+]2CCC(NC(=O)Nc3ccc(F)cc3)CC2)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(C)CN1CCO[C@@H](CNC(=O)c2ccc[nH]c2=O)C1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@@H]1CC([NH2+]CC2CCN(c3cc[nH+]cc3)CC2)C[C@@H](C)C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
c1ccc(-n2nnnc2NC[C@@H]2CCOC2)cc1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3c[nH]c(C(=O)N4CCCC4)c3)C2)n1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
N#Cc1ccc(CN2CCC[NH+](Cc3nnc(-c4ccco4)o3)CC2)cc1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O[C@@H]1[C@@H](c2c3oc(ccc3ccc2OC1(C)C)=O)OC(/C(C)=C\C)=O
### Response:
C/C=C(/C)C(=O)O[C@@H]1c2c(ccc3ccc(=O)oc23)OC(C)(C)[C@@H]1O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c([C@H]2NC(=[NH+]c3c2cc(Cl)cc3)N2CCCC2)cccc1
### Response:
Clc1ccc2c(c1)[C@@H](c1ccccc1)NC(N1CCCC1)=[NH+]2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@](C)(NC(=O)CSCc1cccs1)C(=O)[O-]
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCc1n[nH]c(SCc2ccc(OCC(C)C)cc2)n1
### Response:
3 |
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