task stringclasses 5
values | input stringlengths 89 339 |
|---|---|
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(Cc1ccc(NC(=O)c2ccc3ncsc3c2)cc1)NCC(F)(F)F
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1ccccc1N
Fragment 2: [16*]c1ccccc1
### Response:
Nc1ccccc1S[C@H](CC(=O)c1ccccc1)c1ccccc1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
Cc1nc(C)n(-c2ccc(C(=O)N[C@@H](C)[C@H]3CCCO3)cc2)n1
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(C(=O)N2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)on1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CCN(CC1)C(c1ccccc1)=O)C(=O)[C@H]1C=c2ccccc2=[NH+]1
### Response:
O=C(c1ccccc1)N1CCN(C(=O)[C@H]2C=c3ccccc3=[NH+]2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(C(=S)NC(=O)c2c(OC(C)C)cccc2)CCCC1
### Response:
CC(C)Oc1ccccc1C(=O)NC(=S)N1CCCCCC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1nc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)no1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1nc(NC(C2CCN(C(NCc3ccccc3)=O)CC2)=O)sc1
### Response:
O=C(Nc1nccs1)C1CCN(C(=O)NCc2ccccc2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC[C@@H](C)C(=O)Nc1c(C)cc(C)cc1Cl
### Response:
4 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccccc1[C@H](C)NC(=O)[C@H](C)Sc1nnc(C2CC2)s1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
c1cnc(N2CCN(Cc3nnnn3C3CC3)CC2)nc1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a hydroxyl group?
CCC[C@@H](C)[C@H](O)[C@H](C#N)CC
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [14*]c1ncccc1[16*]
Fragment 2: [16*]c1cccc(F)c1
### Response:
O=C([O-])c1cccnc1-c1cccc(F)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
COc1c(OC)cc(cc1)[C@@]1(NC(N)=NC1=O)Cc1ccccc1
### Response:
COc1ccc([C@]2(Cc3ccccc3)NC(N)=NC2=O)cc1OC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C/C=C/CS(=O)(=O)[C@@H](C)C(=O)NCC1CCCCC1
### Response:
4 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
n1c(C(C)(OC)C)nc(-c2n(cc(c2)Br)C(C)C)o1
### Response:
COC(C)(C)c1noc(-c2cc(Br)cn2C(C)C)n1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[C@H]1COCCN1C(=O)c1cccnc1N1CCCC1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
[C@@H]1(C[C@H](CC1)NC(/C=C(/C)c1ccccc1)=O)SC
### Response:
CS[C@@H]1CC[C@H](NC(=O)/C=C(/C)c2ccccc2)C1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N(C(=O)CN1C([C@H]2C[C@H]2C1=O)=O)c1ccc(cc1)C(C)(C)C
### Response:
CC(C)(C)c1ccc(NC(=O)CN2C(=O)[C@H]3C[C@H]3C2=O)cc1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CC)C(=O)NC[C@@H]1CCCN(c2nc3ccc(cc3cc2C)OC)C1
### Response:
CCCC(=O)NC[C@@H]1CCCN(c2nc3ccc(OC)cc3cc2C)C1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
CCC(C)(C)NC(=O)CN1C(=O)N[C@@](C)(c2ccc(C)cc2)C1=O
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc2nc(C)cc(C(=O)N(C)Cc3ccccc3)c2c1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12c([nH]c(c1)CN(C(=O)[C@@H]1NOC(COc3ccc4c(c3)CCCC4)=C1)C)ccc(F)c2
### Response:
CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)[C@H]1C=C(COc2ccc3c(c2)CCCC3)ON1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Clc1ccc(COc2ccc(CNn3cnnc3)cc2)cc1
### Response:
Yes |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cnc(CNS(=O)(=O)c2cc(C(F)(F)F)ccc2F)o1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc([C@H](C)[NH2+]CCOc2cccnc2)s1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC1CCN([C@H](C(=O)NC2CC2)c2ccccc2)CC1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
O[C@@H](C[NH2+]Cc1cccc(Br)c1)COc1ccccc1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CCO[C@H]1C[C@@H](NC(=O)N[C@@H](CS(C)(=O)=O)c2ccccc2)C1(C)C
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=C(OCc1ccccc1)N1CCC[C@@H](c2cc(Cl)n3nccc3n2)C1
### Response:
3 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [3*]OCC(C)(C)C[4*]
Fragment 2: [5*][NH2+]C1CC1
### Response:
Cc1cc(C)cc(OCC(C)(C)C[NH2+]C2CC2)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
O=C1Nc2c(cccc2)N([C@H](C)C1)C(=O)COc1cc(ccc1)Cl
### Response:
C[C@@H]1CC(=O)Nc2ccccc2N1C(=O)COc1cccc(Cl)c1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(F)(F)C1=NNC(=O)/C1=C/NCc1ccc(cc1)OC
### Response:
COc1ccc(CN/C=C2/C(=O)NN=C2C(F)(F)F)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
Cc1cc(SCc2ccccc2)ncc1N
### Response:
0 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COCCCNC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cccc(F)c1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
COc1ccc2c(c1)NC[C@@H](C)O2
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
N#C[C@@H]1CCCC[C@H]1OC(=O)CCc1cc(Cl)cs1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*][C@H](C)c1ccc(N[5*])cc1
Fragment 2: [5*]Nc1ccc([16*])cn1
### Response:
C[C@@H](Nc1ccc(OC(F)F)cn1)c1ccc(NC(=O)C2CC2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CS(=O)(=O)c1ccc(Oc2ncnc3scc(-c4ccccc4)c23)cc1
### Response:
1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
COC(=O)[C@@H]1CCCC[C@H]1NC(=O)CCC(=O)c1ccc(F)cc1F
### Response:
2 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [11*]Sc1ccc([16*])cc1
Fragment 2: [4*][C@H](C)[C@@H](C)C(=O)[O-]
### Response:
CC(C)c1ccc(S[C@H](C)[C@@H](C)C(=O)[O-])cc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [5*]N1CCN([5*])CC1
Fragment 2: [4*]Cc1nnnn1[9*]
### Response:
C[C@H]1C[C@@H]1C(=O)N1CCN(Cc2nnnn2-c2ccccc2)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C1CN(CC[NH+]1C)CCCC[NH2+]Cc1ccccc1C
### Response:
Cc1ccccc1C[NH2+]CCCCN1CC[NH+](C)CC1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(CC)S(N1C[C@H](C(N[C@H](c2ccccc2)C)=O)CCC1)(=O)=O
### Response:
CCCS(=O)(=O)N1CCC[C@@H](C(=O)N[C@@H](C)c2ccccc2)C1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CC(=O)N1CC[C@@H](C(=O)OCc2nnc(-c3ccccc3)o2)C1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
O=C(C1CCCC1)N1CCC[C@H]1Cn1nc(-c2cccs2)ccc1=O
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
Cc1cc2c3c([nH]c2cc1S(=O)(=O)NCCc1ccc(Cl)cc1)CCCC3=O
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCOc1ccc([C@@]2(O)CN(c3ccc(OC)cc3)C3=[N+]2CCCC3)cc1
### Response:
2 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(N2CN(CCC[NH+](C)C)C[NH+]=C2c2ccccc2)cc1C
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
O=C(Oc1cccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1)c1ccc(Cl)cc1Cl
### Response:
Yes |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1ccc(NC(=O)N(C)Cc2ccc([S@@](C)=O)cc2)cc1C(N)=O
### Response:
2 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)(C)c1ccc2oc([C@H]3CCCCC[C@@H]3[NH3+])nc2c1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CC([6*])=O
Fragment 2: [8*]CC(C)C
### Response:
CC(C)Cn1c(N)c(C(=O)C[NH+]2CCN(C)c3ccccc3C2)c(=O)[nH]c1=O |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
N#C[C@H]1C[C@@H](C(=O)c2ccccc2)N2c3ccccc3C=C[C@H]12
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc(Br)c1
Fragment 2: [1*]C(=O)C[8*]
### Response:
CC[C@H](CCO)CNC(=O)Cc1cccc(Br)c1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CC(C)[NH+](C)Cc1ccccc1CNc1ncnc2[nH]cnc12
### Response:
1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC(=O)[C@H](c1ccccc1F)N1CCN(CC(F)(F)C(F)F)CC1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
C(NC(=O)[C@H](C)[NH+](CC(=O)Nc1cc(C)ccn1)C)(C)C
### Response:
Cc1ccnc(NC(=O)C[NH+](C)[C@@H](C)C(=O)NC(C)C)c1 |
functional_group | ### Instruction:
Does the molecule contain a amide group?
COc1cccc(CNC(=O)CC2CCN(C(=O)[C@@H]3N=C(C)C=C3C)CC2)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [4*]CCC
Fragment 2: [4*]Cc1ccccc1[16*]
### Response:
CCC[NH+]1CCN(c2ccccc2C[NH+](C)CC(C)(C)O)CC1 |
functional_group | ### Instruction:
Does the molecule contain a ether group?
CC(C)n1ncc2cc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cnc21
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CCC(=O)N1CCCC[C@H]1c1nc(-c2ccncc2)no1
### Response:
3 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
FC(c1nc(c(C(=[NH2+])N)cc1)O[C@@H]1[C@@H](C)CCCC1)(F)F
### Response:
C[C@H]1CCCC[C@@H]1Oc1nc(C(F)(F)F)ccc1C(N)=[NH2+] |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c1ccccc1Oc1ccc(cc1)NCc1cc(C)on1
### Response:
Cc1cc(CNc2ccc(Oc3ccccc3)cc2)no1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccccc1N1CCN(CC(=O)N(C)Cc2ccc(Cl)s2)CC1
### Response:
1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)C[8*]
Fragment 2: [16*]c1ccccc1
### Response:
O=C(Cc1cccc(NC(=O)c2nn(-c3ccccc3)c(=O)c3ncccc23)c1)Nc1cccnc1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(F)c(F)c1
Fragment 2: [4*][C@@H](C)c1ccc(F)c(F)c1
### Response:
C[C@H]([NH2+]Cc1cnc(N2CCOCC2)nc1)c1ccc(F)c(F)c1 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1cccc(C#N)c1
Fragment 2: [1*]C(=O)C([8*])(C)C
### Response:
CC(C)[NH+]1CCC[C@H](CNC(=O)C(C)(C)c2cccc(C#N)c2)C1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
COc1ccc(CN2CCC[C@H](c3nnc(C[NH+](C)C)n3C)C2)c(F)c1
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a amine group?
N#CCSC1[NH+]=c2ccccc2=[NH+]1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
Cc1ccc(CN(C)c2ccc(S(C)(=O)=O)cc2S(C)(=O)=O)o1
### Response:
1 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
c12cc(OC)ccc1C[C@@H]([C@@H]2[NH2+]CCC)N1CCOCC1
### Response:
CCC[NH2+][C@@H]1c2cc(OC)ccc2C[C@@H]1N1CCOCC1 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCC(CC)N(CCOC)C(=O)[C@H]1CC[NH2+][C@@H]1C
### Response:
0 |
functional_group | ### Instruction:
Does the molecule contain a thiol group?
NC(=O)c1ccc(C(F)(F)F)nc1NCC1(O)CCCC1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CCCN(CCC)C(=O)NCc1ccc(C)cc1N(C)C
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
CC[C@H](C)C[NH+](C)C[C@H](N)c1ccc(C(C)(C)C)cc1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [16*]c1ccc(OC)cc1
Fragment 2: [5*]NC(=S)N[5*]
### Response:
COc1ccc(NC(=S)NC(=O)C2CCC2)cc1 |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
CCOC(=O)CN1C(=O)N[C@@](C)(c2ccccc2)C1=O
### Response:
1 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
COc1cc(NC(=O)Cc2c(F)cccc2F)cc(OC)c1OC
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a amide group?
C[C@@H](C(=O)NC1CC1)[NH+]1CCN(C(=O)c2ccc3ccccc3c2)CC1
### Response:
Yes |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
COC[C@@H](C)[NH2+]Cc1ccc(Br)c(F)c1
### Response:
3 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
NS(=O)(=O)c1ccc(CCNC(=O)NCC2CC2)cc1
### Response:
2 |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
COc1ccc(CNC(=O)c2ccc(N(C)C)cc2)cc1OC
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
Cc1cccc(C(=O)Nc2nnc(SCc3cc(=O)c4cc(C)cc(C)c4[nH]3)s2)c1
### Response:
3 |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
CNS(=O)(=O)c1cccc(C[NH2+][C@H](c2ccccn2)C2CCCC2)c1
### Response:
2 |
canonicalization | ### Instruction:
Canonicalize the following SMILES string.
N1(CCCC1)S(=O)(=O)c1cc(NC(=O)Cc2cc(c(cc2)OC)OC)c(s1)C
### Response:
COc1ccc(CC(=O)Nc2cc(S(=O)(=O)N3CCCC3)sc2C)cc1OC |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
CN(C(=O)CCCn1c(=O)[nH]c2ccccc2c1=O)[C@@H]1CCS(=O)(=O)C1
### Response:
4 |
functional_group | ### Instruction:
Does the molecule contain a halide group?
IC[C@@H]1Cn2c(nnc2-c2ccncc2)S1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a aldehyde group?
Cc1ncsc1COC(=O)c1cccc(-n2nc([O-])ccc2=O)c1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a sulfonyl group?
CN(CC#N)CC(=O)N(CCC(N)=O)c1ccc(F)cc1
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a nitro group?
CC(C)n1cnnc1SCC(=O)N(C)Cc1cnn(C)c1
### Response:
No |
ring_counting | ### Instruction:
Count the six-membered rings in the following molecule.
O=c1[nH]c2ccccc2n1C1CCN(c2cc(-n3ccnc3)ncn2)CC1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a aromatic_ring group?
C[C@@H](CNC(=O)NCc1ccc(Cl)cc1Cl)CN1CC[NH+](C)CC1
### Response:
Yes |
functional_group | ### Instruction:
Does the molecule contain a ester group?
CC1(C)CN(C(=O)c2cc([N+](=O)[O-])ccc2N2CCCC2)CC[S@@]1=O
### Response:
No |
functional_group | ### Instruction:
Does the molecule contain a halide group?
Cc1cccc(Oc2ccc(NC(=O)c3ccc(=O)n(-c4ccc(F)cc4)n3)cc2)c1
### Response:
Yes |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc(N[5*])nc2ccccc12
Fragment 2: [5*]NCC
### Response:
CCNC(=O)c1cc(NC(=O)c2c(C)nn(CC)c2Cl)nc2ccccc12 |
fragment_assembly | ### Instruction:
Assemble these two molecular fragments into a single molecule.
Fragment 1: [1*]C(=O)c1cc([N+](=O)[O-])ccc1OC
Fragment 2: [5*]N1CCN([5*])CC1
### Response:
COc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1 |
chain_length | ### Instruction:
What is the length of the longest acyclic carbon chain in the molecule?
C[C@@H]1CN(Cc2c[nH]nc2C(C)(C)C)C[C@@H](C(N)=O)O1
### Response:
3 |
functional_group | ### Instruction:
Does the molecule contain a phenol group?
COC(=O)CCn1ccc2c(Cl)cccc21
### Response:
No |
ring_counting | ### Instruction:
Count the five-membered rings in the following molecule.
C[NH+](C)CC(=O)NC1(C#Cc2ccc(NC(=O)C3CC3)nc2)CCCCC1
### Response:
0 |
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