task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(ccc1C)OC)NC(c1[nH]c2CCCC(c2c1C)=O)=O
### Response:
COc1ccc(C)cc1NC(=O)c1[nH]c2c(c1C)C(=O)CCC2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)C[C@@H]1C(=N)NC(=O)N1CC1CC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(OC)c(cc(c1)CCC(NCc1ccccc1Cl)=O)OC
### Response:
COc1ccc(CCC(=O)NCc2ccccc2Cl)cc1OC |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [8*]C[C@H]1CCCO1
Fragment 2: [3*]OCC
### Response:
CCOc1ccccc1[C@@H]1C(C(=O)c2sc(C)nc2C)=C([O-])C(=O)N1C[C@H]1CCCO1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC1(C)CN([C@@H]2CCN(c3ccccc3Cl)C2=O)CC[S@@]1=O
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1cc2c(cc1Br)[C@@H](N)C(=O)N2
Fragment 2: [4*]Cc1ccccc1
### Response:
N[C@H]1C(=O)Nc2cc(SCc3ccccc3)c(Br)cc21 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1[nH]nc(CCC(=O)N2C[C@H]3CC[C@@H]2CN(C(=O)c2ccccn2)C3)c1C
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1nc2ccccc2s1
Fragment 2: [5*]N[C@H](C)CC
### Response:
CC[C@@H](C)NC(=O)CCCc1nc2ccccc2s1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(NS(=O)(=O)c2ccc(Cl)c(C(=O)[O-])c2)cc1Cl
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc(Br)c1
Fragment 2: [8*]CN1C[C@@H](CC)CC1=O
### Response:
CC[C@H]1CC(=O)N(Cc2cccc(Br)c2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)[C@@H](NC(=O)c1cc(NC(=O)C2CCCC2)n(C)n1)C(C)C
### Response:
4 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COCc1nc2scc(-c3ccc(C)cc3)c2c(=O)[nH]1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(Nc1ccccc1)C1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CCC[NH+](C1CCC([NH3+])CC1)[C@H]1CCN(C)C1=O
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1(c(cccc1)COC(CC1CCC1)=O)OC
### Response:
COc1ccccc1COC(=O)CC1CCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[8*]
Fragment 2: [5*]NCCO
### Response:
O=C(Cc1cc2ccccc2[nH]1)N[C@H]1CC[C@H]2CC[C@@H](C(=O)NCCO)N2C1=O |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(-n2c(SCC(=O)N)nc3c4c(sc3c2=O)cccc4)ccc(c1)C
### Response:
Cc1ccc(-n2c(SCC(N)=O)nc3c(sc4ccccc43)c2=O)cc1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C1CCc2cc(S(=O)(=O)N[C@@H]3CCSC3=O)ccc2N1
### Response:
0 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(S(=O)(=O)NCC[NH2+][C@H]2CCOC3(CCOCC3)C2)cc1
### Response:
0 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c(SCCCNC(C)=O)nc(C)nc1sc(C)c2C
### Response:
CC(=O)NCCCSc1nc(C)nc2sc(C)c(C)c12 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
[NH3+][C@@H]1CCC[C@@H](Oc2ccc([N+](=O)[O-])cn2)C1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCCNc1nsnc1Cc1nccs1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1nccn1-c1cc(N2CCC(C(=O)N3CCN(c4ccc(O)cc4)CC3)CC2)ncn1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amide group?
Cc1cc(C)n(CC(=O)NNC(=O)C2CCC(c3ccccc3)CC2)n1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCCCO4)CC2)nc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1nccn1C
Fragment 2: [4*][C@@H](C)c1c(F)cccc1F
### Response:
C[C@H](Sc1nccn1C)c1c(F)cccc1F |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Nc1cccc2oc(NCc3nccs3)nc12
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
COc1ccc(CNC(=O)N[C@H]2CCCC[C@H]2CO)c(OC)c1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(C)c(C(=O)Cn2nc(N)n(Nc3cccs3)c2=S)c(C)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCn1cnnc1CNC(=O)N[C@H](C)c1cccc(N2CCCC2)c1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C[C@H](S(=O)(Cc1c(OC)ccc(F)c1)=O)C(N1CCCCC1)=O
### Response:
COc1ccc(F)cc1CS(=O)(=O)[C@@H](C)C(=O)N1CCCCC1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]Cc1ccccc1
Fragment 2: [3*]OCc1ccccc1
### Response:
CN1CC[C@H]([NH+]2CC[C@H](COCc3ccccc3)C2)C1=O |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
C[C@H](CCc1ccccc1)NC(=O)Nc1cccc(C(=O)NC(C)(C)C)c1
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@@H]1CCC[C@@](O)(C[NH2+][C@@H](C)C[C@@H]2CCC[NH2+]2)C1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc(OCC2CC[NH+](CC(=O)Nc3ccn(C)n3)CC2)cc1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc(-c2cccc(NC(=O)C[C@@H]3COCC[NH2+]3)c2)cs1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
S(c1cccc(c1)NC(=O)Cn1c2cc(ccc2cc1)Br)C
### Response:
CSc1cccc(NC(=O)Cn2ccc3ccc(Br)cc32)c1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC1CCN(C(=O)c2csc(C(C)C)c2)CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=Cc1nc2ccccc2n1CCCCOc1ccccc1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc(C[NH+]2CCCN(c3ncnc4sc5c(c34)CCCC5)CC2)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)CC[8*]
Fragment 2: [14*]c1noc([14*])n1
### Response:
C[C@@H]1[C@H](C)CCC[C@@H]1NC(=O)CCc1nc(-c2ncccn2)no1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C(/C=C/c1sc(-c2ccc(cc2)F)cc1)N(CC(N(C)C)=O)C
### Response:
CN(C)C(=O)CN(C)C(=O)/C=C/c1ccc(-c2ccc(F)cc2)s1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CC(C)CCn1c(N2CC[NH2+]CC2)nc2c1c(=O)n(C)c(=O)n2C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ketone group?
CC(=O)c1cccc(NC(=O)c2cccc(-n3cnnc3)n2)c1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1C[C@H](C)CN(S(=O)(=O)N[C@](C)(C(=O)[O-])C2CC2)C1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a carboxyl group?
COCc1nn2cc3c(nc2c1-c1ccc(Cl)cc1)C[C@H](c1cccs1)CC3=O
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CCC[C@@H](C)N1C(Cc1c(cccc1F)F)=O
### Response:
C[C@@H]1CCCCN1C(=O)Cc1c(F)cccc1F |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cccc(NC(=O)N2C[C@H](C)CC[C@@H]2C)c1C#N
### Response:
1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COC(=O)c1cc(N)c(C(C)(C)C)c(N)c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@]1([C@H](O)c2cccc(OC(F)(F)F)c2)CCCO1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O(C(C)C)c1cc(CNc2cc(C(F)(F)F)ccc2)ccc1
### Response:
CC(C)Oc1cccc(CNc2cccc(C(F)(F)F)c2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1cc(c(C)c(c1)[N+]([O-])=O)C(Nc1ccc2c(c1)COC2)=O
### Response:
Cc1c(C(=O)Nc2ccc3c(c2)COC3)cccc1[N+](=O)[O-] |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1c(CN[C@H]2C[C@H](C)[NH+](C)C2)cnn1C
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCn1cnnc1CNC(=O)NC[C@@H]1CCOC1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
O=C(Cn1cc(NC(=O)Nc2ccc3c(c2)CCC3)cn1)NCCO
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O[C@H](Cn1cnc2ccc(cc2c1=O)Br)COc1ccc(C)cc1
### Response:
Cc1ccc(OC[C@H](O)Cn2cnc3ccc(Br)cc3c2=O)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1cc(/C=N/NC(=O)[C@H](C)Oc2ccc3ccccc3c2)ccc1O
### Response:
0 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccccc1
Fragment 2: [6*]C(N)=O
### Response:
NC(=O)c1cnn2c1NC1=C(C(=O)CCC1)[C@H]2c1ccccc1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(CCC(F)(F)F)N1CCC[C@H](c2[nH+]ccn2Cc2ccccn2)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
COc1ccccc1NC1=C(Sc2nc(C)cc(C)n2)C(=O)N(Cc2ccccc2)C1=O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=C(NC[C@@]1(O)CCCN(C(=O)c2cnccn2)CC1)N1CCOCC1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a ester group?
COC[C@@H](C)CNC(=O)[C@@H]1C=C[C@@H]([NH3+])C1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(c(cc(Br)c1C[NH2+]C[C@@H](O)C)OC)OC
### Response:
COc1cc(Br)c(C[NH2+]C[C@H](C)O)cc1OC |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCC[NH2+][C@H](CC1CCOCC1)[C@@H]1CN2CCC[C@@H]2CO1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
COc1cccc(CNC(=O)c2nnn(-c3nccs3)c2C)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1c(CNC(=O)Nc2cnc3[nH]nc(C)c3c2)cc(OCC2CC2)nc1
### Response:
Cc1n[nH]c2ncc(NC(=O)NCc3ccnc(OCC4CC4)c3)cc12 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COC(=O)[C@](C)(c1ccccn1)N(C)S(=O)(=O)c1cccc(F)c1
### Response:
Yes |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(c2n(-c3ccccc3C)c(nn2)S[C@@H](C(Nc2ccc3c(c2)cccc3)=O)C)CCOCC1
### Response:
Cc1ccccc1-n1c(S[C@H](C)C(=O)Nc2ccc3ccccc3c2)nnc1N1CCOCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1c(C(=O)NCCc2cccc(O)c2)oc2ccccc12
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(CN2CCN(S(=O)(=O)c3cccc(Br)c3)CC2)on1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C1=Cc2ccccc2OC1
Fragment 2: [5*]Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1
### Response:
O=C(Nc1cccc(S(=O)(=O)/N=C2/CCCN2)c1)C1=Cc2ccccc2OC1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
CCn1c(C)cc(C(=O)NC[C@@H](C)[NH+](C)C2CC2)c1C
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC(C)COC(=O)c1c(N)n(Cc2ccc3c(c2)OCO3)c2nc3ccccc3nc12
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cn1c(C[NH+](C)Cc2ncn(-c3ccccc3)n2)nnc1C1CC1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(OCCNc2ccc(C#N)c(N)c2)c1
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]C[C@H](C)N[5*]
Fragment 2: [16*]c1cccc(F)c1F
### Response:
C[C@@H](CN1CCN(c2ccccc2)CC1)NC(=O)Cc1cccc(F)c1F |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(C(=O)N2CCn3c(C)nnc3C2)c(C)n1Cc1ccco1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COc1ccc([C@H]2CCN(C(=O)N[C@@H](c3nccs3)C3CC3)C2)cc1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*][NH2+]CCCN1C(=O)COc2ccccc21
Fragment 2: [14*]c1nc2c(s1)CCCC2
### Response:
C[C@H]([NH2+]CCCN1C(=O)COc2ccccc21)c1nc2c(s1)CCCC2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1ccccc1O
Fragment 2: [1*]C(=O)c1ccc(Br)cc1F
### Response:
O=C(NCCNC(=O)c1ccc(Br)cc1F)c1ccccc1O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C=CCOc1ccc(-c2nc(C(=O)Nc3ccccc3)cs2)cc1OC
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N(C)C[8*]
Fragment 2: [16*]c1cccc(Cl)c1
### Response:
C[C@H](CC(=O)N(C)Cc1cccc(Cl)c1)[NH2+][C@@H](C)C1CCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H](Cn1cc[nH+]c1)NC(=O)N[C@@H]1CCN(c2c(F)cccc2F)C1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(Cl)cc1N1C(=O)CSCC1=O
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O=S(=O)([N-]c1cn[nH]c1-c1ccccn1)c1ccc2ccccc2c1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
Cc1cc(C)c(S(=O)(=O)N=C2C=CC(=O)C=C2)c(C)c1
### Response:
No |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CNC(=O)N[C@@H]1C=C[C@H](CO)C1)COc1ccc(cc1)F
### Response:
O=C(NCCCOc1ccc(F)cc1)N[C@@H]1C=C[C@H](CO)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)ccn1
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
N#Cc1ccc(C(=O)NCC(=O)N2CCC[C@H]3CCC[C@@H]32)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[NH2+][C@@]1(c2nc(C)c(C)s2)CCCS[C@@H]1C
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@@H](C)c1nc([14*])no1
Fragment 2: [1*]C(=O)CS[11*]
### Response:
CC(C)OC(=O)CS[C@@H](C)c1nc(-c2ccc(Cl)cc2)no1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)(C)c1ncc([N-]S(=O)(=O)c2cccc(C(=O)N3CCCC3)c2)cn1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)[C@@H](C)O[3*]
Fragment 2: [5*]N([5*])CC
### Response:
CCN(Cc1nc2ccccc2c(=O)[nH]1)C(=O)[C@@H](C)Oc1cccc(C=O)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCCC(=O)N[C@@H]1CCC[NH+](Cc2ccc(F)c(OC)c2)C1
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
N#CCN(C(=O)CSCc1ccc(C#N)cc1)C1CCCC1
### Response:
No |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](CSC)[NH+](C)Cn1nc(-c2cccs2)[nH]c1=S
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a nitrile group?
O=C(c1ccc(F)c(F)c1F)N1CCCCCC1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a amine group?
CC[NH+]1CCN(c2cc(CNC(=O)NCc3ccc(Cl)cc3)cc[nH+]2)CC1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CN(C)S(=O)(=O)N1CCN(c2ccnc(N3CCCCC3)n2)CC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
COc1ccc(-c2cnc3c(c2)CN(C(=O)c2ccc4c(c2)OCCO4)CC3)cc1OC
### Response:
Yes |
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