task
stringclasses
5 values
input
stringlengths
89
339
functional_group
### Instruction: Does the molecule contain a amide group? CC[C@](C)(NC(=O)/C=C/c1ccco1)C(=O)[O-] ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. N(C(=O)CCc1nc(nc(c1)[C@H]1CCCN1Cc1[nH+]cc[nH]1)C)(C)C ### Response: Cc1nc(CCC(=O)N(C)C)cc([C@H]2CCCN2Cc2[nH]cc[nH+]2)n1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(/C=C/c1ccnn1C1CCCC1)c1cccc(O)c1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. CN(c1ccccc1)C(C1CCN(S(=O)(=O)N(C)C)CC1)=O ### Response: CN(C(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccccc1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(cc([C@H](c2ncc(cc2)F)[NH3+])ccc1F)F ### Response: [NH3+][C@H](c1ccc(F)c(F)c1)c1ccc(F)cn1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]CC1([15*])CC1 Fragment 2: [5*][NH2+][C@H]1CCN([5*])C[C@@H]1C ### Response: C[C@H]1CN(C[C@@H]2CCCO2)CC[C@@H]1[NH2+]CC1(c2c(F)cccc2F)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1nnco1 Fragment 2: [4*]Cc1c(CC)nn(C)c1Cl ### Response: CCc1nn(C)c(Cl)c1CNc1cc(-c2nnco2)ccc1C
ring_counting
### Instruction: Count the five-membered rings in the following molecule. NC(=O)CCN1CCN(C(=O)c2cn(C/C=C/c3ccccc3)nn2)CC1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1cccs1 Fragment 2: [14*]c1nc([14*])c(C)o1 ### Response: Cc1cccc([C@H](C)[S@](=O)Cc2nc(-c3cccs3)oc2C)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[NH2+][C@H](Cc1ccc(OC(F)(F)F)cc1)[C@H]1CSCCS1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccc([16*])c([16*])c1 Fragment 2: [3*]OCC ### Response: CCOc1cc(C(=O)N2CC[NH+]3CCC[C@H]3C2)ccc1OC(F)F
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=C1CCN(CCOC(=O)Cc2ccccc2)c2ccc(F)cc2N1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1nccc(NC(=O)NCc2c[nH+]c(cc2)N2CCOCC2)c1 ### Response: O=C(NCc1ccc(N2CCOCC2)[nH+]c1)Nc1ccncc1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? Nc1nnc(SCc2cnc(-c3ccccc3)s2)s1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]Oc1cccc([N+](=O)[O-])c1C Fragment 2: [3*]O[C@@H](C)[C@H](C)O ### Response: Cc1c(O[C@@H](C)[C@H](C)O)cccc1[N+](=O)[O-]
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(N/N=C/c1ccccc1[N+](=O)[O-])C(F)(F)C(F)(F)C(F)(F)F ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC(C)(C)NC(=O)c1ccc(NC(=O)N[C@@H](C)[C@H]2CCCO2)cc1 ### Response: 4
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(OC)c2[nH]c(C(=O)N[C@H](C)C(=O)Nc3nc(C)cs3)cc12 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. n1c2ccc(OCCNS(=O)(c3ccc(F)c(C)c3)=O)nn2c(n1)-c1ccccc1 ### Response: Cc1cc(S(=O)(=O)NCCOc2ccc3nnc(-c4ccccc4)n3n2)ccc1F
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(CCCn1cnc2ccccc2c1=O)Nc1nnc([C@H]2CCCO2)s1 ### Response: 4
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc([C@H]([NH2+]Cc2csc(-c3ccsc3)n2)C(C)C)cc1 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [15*]C1CC1 Fragment 2: [8*]CC(C)C ### Response: CC(C)C[C@@H]1NC(=O)C[C@@H]1c1ccc(C2CC2)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(cc(-c2n(C)nnn2)cc1)NCC(N1CCCC[C@@H]1C)=O ### Response: C[C@H]1CCCCN1C(=O)CNc1cccc(-c2nnnn2C)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. n1c([C@H](Cl)C)n([C@@H](C(=O)N)C)c2ncnc(OC)c21 ### Response: COc1ncnc2c1nc([C@@H](C)Cl)n2[C@H](C)C(N)=O
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)N1CC[C@@H](NC2CC[NH+](C3CCCCC3)CC2)C1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(CCC(=O)N1CCN(c2ccccc2F)CC1)c1ccc(Cl)s1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C(C1(O)CCCCC1)Nc1nc[nH+]c2c1CCCCC2 ### Response: OC1(CNc2nc[nH+]c3c2CCCCC3)CCCCC1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COC(=O)c1cccc(C(=O)OCc2sc(C)nc2C)c1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CCCN(c2ccc(cc12)Br)C([C@H](C)OCCOCC)=O ### Response: CCOCCO[C@@H](C)C(=O)N1CCCCc2cc(Br)ccc21
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)(NC(=O)[C@@H]1CCCO1)c1ccc([N+](=O)[O-])cc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C1CCCC[C@H]1[C@@](O)(C(=O)c1ccccc1)c1ccccc1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+]1CCCCC1 Fragment 2: [5*]NC1CC1 ### Response: COC(=O)[C@@]1(NC2CC2)CCC[C@@H]([NH+]2CCCCC2)C1
functional_group
### Instruction: Does the molecule contain a carboxyl group? NC(=O)c1ccccc1N[C@@H]1CCCCC[C@@H]1C(=O)[O-] ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(=O)oc2cc3c(c(-c4ccc(cc4)F)co3)cc2cc1 ### Response: O=c1ccc2cc3c(-c4ccc(F)cc4)coc3cc2o1
functional_group
### Instruction: Does the molecule contain a amide group? Cc1nc(N2CCC[C@@H](C(=O)NCC3CC3)C2)c2cc[nH]c2n1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. [nH+]1c(cn2c1cccc2)CNc1cc2c(cc1Br)OCCO2 ### Response: Brc1cc2c(cc1NCc1cn3ccccc3[nH+]1)OCCO2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C[C@H]([NH3+])[C@@H]1CCc2cccnc21 Fragment 2: [11*]Sc1ccccc1F ### Response: [NH3+][C@@H](CSc1ccccc1F)[C@@H]1CCc2cccnc21
functional_group
### Instruction: Does the molecule contain a phenol group? CCN(CC(=O)c1ccc(Cl)cc1Cl)Cc1ccccc1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. N1C(CN(C(=O)CN2CCc3ccccc32)CC1)=O ### Response: O=C1CN(C(=O)CN2CCc3ccccc32)CCN1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cn1cc[nH+]c1CN1CCN(Cc2cccc(OC3CCCC3)c2)CC1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a amide group? Nc1[nH]nc(C(=O)NCc2ccc3nonc3c2)c1-c1ccccc1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1noc(C)c1CC(=O)Nc1ccc(S(=O)(=O)C(F)F)cc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CCCC2(C1)OCCO2 Fragment 2: [4*][C@H](C)c1ccc(Cl)c(Cl)c1 ### Response: C[C@H](c1ccc(Cl)c(Cl)c1)N1CCCC2(C1)OCCO2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1cccc(OC)c1 Fragment 2: [1*]C(=O)/[NH+]=C1/N=N[C@H]([13*])S1 ### Response: COc1cccc(NC(=O)/[NH+]=C2/N=N[C@H](c3ccccc3OC)S2)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. n1(C2CCCC2)c(=O)n(C)nc1C1CCN(C(CCC=C)=O)CC1 ### Response: C=CCCC(=O)N1CCC(c2nn(C)c(=O)n2C2CCCC2)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N(C)C[C@H](C)O Fragment 2: [1*]C(=O)N([5*])C ### Response: CCC(CC)CNC(=O)N(C)C[C@H](C)O
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ### Response: 0
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(C)N(C[C@@H](C)O)C(=O)Nc1nccs1 ### Response: 0
functional_group
### Instruction: Does the molecule contain a nitro group? CC1=NN(C(=O)c2c(I)cnn2C)[C@@](O)(C(F)(F)F)C1 ### Response: No
functional_group
### Instruction: Does the molecule contain a nitrile group? C[C@@H]1C[NH+]=C(N2CCN([C@@H](C)C(=O)NCC3CCCCC3)CC2)S1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCNS(=O)(=O)c1ccc(C(=O)N(CC)C2CCCCC2)cc1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cccc(C(=O)NCc2noc(-c3ccccc3)n2)c1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+]1CCCC1(C)C Fragment 2: [5*][NH2+]CC ### Response: CC[NH2+][C@@H]1[C@@H]([NH+]2CCCC2(C)C)CCCC1(C)C
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(C1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)N1CCCC1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccc(c(C(=O)NC2CCN(C(CSC(C)(C)C)=O)CC2)c1)F ### Response: CC(C)(C)SCC(=O)N1CCC(NC(=O)c2ccccc2F)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cn(C)nc1CC Fragment 2: [4*]Cc1ccccc1[16*] ### Response: CCc1nn(C)cc1NC(=O)NCc1ccccc1OCCO
canonicalization
### Instruction: Canonicalize the following SMILES string. c1([C@H](C)[NH2+]CCC(C)(O)C)cc(ccc1)NC(C)=O ### Response: CC(=O)Nc1cccc([C@H](C)[NH2+]CCC(C)(C)O)c1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C/C(=N\NC(=O)C(=O)Nc1ccc(C)cc1)c1ccncc1 ### Response: 0
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CCN([5*])CC1 Fragment 2: [16*]c1ccc(Cl)cc1 ### Response: CC(C)[C@@H](C#N)N1CCN(C(=O)[C@@H]2C[C@@H]2c2ccc(Cl)cc2)CC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cccc(-n2c([S-])nnc2-c2ccccc2O)c1C ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CS(=O)(=O)N1CCC(C(=O)N2CCN(Cc3nc(-c4cccs4)no3)CC2)CC1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. N#CCNC(=O)CSc1nc(-c2ccccc2)n[nH]1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a ether group? COc1ccc(S(=O)(=O)N2CCN(C(C)C)CC2)cc1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCC Fragment 2: [12*]S(=O)(=O)c1ccc(OC)cc1 ### Response: CCNS(=O)(=O)c1ccc(OC)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccc(F)cc1 Fragment 2: [15*][C@@H]1C[C@@H]1/C([O-])=N/S(=O)(=O)c1ccc(F)cc1 ### Response: O=S(=O)(/N=C(\[O-])[C@H]1C[C@H]1c1ccc(F)cc1)c1ccc(F)cc1
functional_group
### Instruction: Does the molecule contain a ketone group? O=C(/C=C/c1ccncc1)c1cccc([N+](=O)[O-])c1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a phenol group? Cc1[nH]ncc1S(=O)(=O)N[C@@H]1CC[NH2+]C[C@@H]1C ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1ccc2nc(NC(=O)CNC(=O)c3cc4ccccc4[nH]3)sc2c1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. O[C@]1(CN[C@@H](C)c2c(n3c(cc(n3)C)nc2)C)CCc2ccccc21 ### Response: Cc1cc2ncc([C@H](C)NC[C@@]3(O)CCc4ccccc43)c(C)n2n1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCc1cc(C(=O)OC)c(NC(=O)C[NH+]2C[C@@H](C)C[C@H](C)C2)s1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(C[NH+]2CCC(c3cnn(C)c3)CC2)ccc1Oc1cccnc1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a amine group? N#Cc1ccc(NCCOc2ccccc2)cc1N ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cn1cnc2c1c(=O)n(CCCSc1nnc(N3CCCC3)n1C1CC1)c(=O)n2C ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1OCC(F)(F)F)c1cccc2cn[nH]c12 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(NC(=O)[C@H](C)N2CCN(CC2)S(C)(=O)=O)cc(ccc1)F ### Response: C[C@@H](C(=O)Nc1cccc(F)c1)N1CCN(S(C)(=O)=O)CC1
canonicalization
### Instruction: Canonicalize the following SMILES string. N(C(C)=O)c1ccc(c(C(F)(F)F)c1)NC(Cc1c2c(oc1)cc(OC)cc2)=O ### Response: COc1ccc2c(CC(=O)Nc3ccc(NC(C)=O)cc3C(F)(F)F)coc2c1
functional_group
### Instruction: Does the molecule contain a halide group? CNC(=O)c1ccc(NC(=O)Nc2cnn(CC(C)C)c2)c(Cl)c1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. FC(F)Oc1c(cccc1/C=C/C(N1CCOc2c1cccc2)=O)OC ### Response: COc1cccc(/C=C/C(=O)N2CCOc3ccccc32)c1OC(F)F
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC(=O)N[C@H]1CCC[NH+](Cc2cc[nH]n2)C1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ester group? CC/[NH+]=C(/NCC1CCC1)N[C@H]1CCS(=O)(=O)C1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [6*]C(=O)N/N=C(/C)c1ccc(Br)cc1 Fragment 2: [16*]c1ccc(OC)c(Br)c1 ### Response: COc1ccc(C(=O)N/N=C(/C)c2ccc(Br)cc2)cc1Br
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(c1cc(COc2ccc(-n3cncn3)cc2)on1)N1CC[NH+]2CCC[C@H]2C1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C1/C(=C\c2cc(OC)c(OCC#C)c(CC=C)c2)C(=O)N(c2cc(ccc2)Br)C(=O)N1 ### Response: C#CCOc1c(CC=C)cc(/C=C2\C(=O)NC(=O)N(c3cccc(Br)c3)C2=O)cc1OC
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CN(Cc1ccc(F)cc1F)C(=O)CNC(=O)c1cc2ccccc2[nH]1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H](CCc1ccccc1)NC(=O)c1n[nH]c(=O)c2ccccc12 ### Response: 4
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C([O-])c1noc(-c2ccccc2Cl)n1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)c1ccc(/C=N/NC(N)=O)cc1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ether group? CC[C@H]1CCCN(C(=O)Nc2cccc(OCC(=O)N(CC)CC)c2)C1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OC[C@@H]1CN([5*])CCO1 Fragment 2: [1*]C(=O)C[8*] ### Response: Cc1[nH]c2ccccc2c1CC(=O)OC[C@@H]1CN(CC(C)C)CCO1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=[N+]([O-])c1nn(C[C@H]2CSc3ccccc32)cc1Br ### Response: 1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? Cc1ccc2c(C)c(C(=O)N3C[C@@H]4C(=O)N(C)C(=O)[C@@H]4C3)oc2c1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@]1([C@@H]([NH3+])c2cccc(Cl)c2Cl)CCCO1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C1CCCC2=C1[C@H](c1ccc3c(c1)OCCCO3)n1ncnc1N2 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCN1C(=O)c2ccccc2N[C@H]1c1ccccc1OC[C@@H]1CCCO1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)NCC(=O)NC(C)(C)C ### Response: 1
functional_group
### Instruction: Does the molecule contain a phenol group? CCOC(=O)[C@@H]1CCCN(C(=O)c2ccc(OC)c([N+](=O)[O-])c2)C1 ### Response: No
functional_group
### Instruction: Does the molecule contain a ether group? CCCNC(=O)Nc1cc(-c2ccccc2)sc1C(=O)OCC ### Response: Yes
functional_group
### Instruction: Does the molecule contain a ether group? C[C@@H](Sc1cc2c(cc1Cl)OCCO2)C(=O)Nc1cccnc1Cl ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1cc([C@H](C)NS(=O)(=O)CC2CCC2)ccc1F ### Response: 1
functional_group
### Instruction: Does the molecule contain a halide group? CCOc1cc(CN(C)c2ccc3nnc(C)n3n2)ccc1OC(F)F ### Response: Yes