task
stringclasses
5 values
input
stringlengths
89
339
canonicalization
### Instruction: Canonicalize the following SMILES string. C(CC)[NH+]1C[C@@H](CC1)CNc1c(=O)n(CC)ccn1 ### Response: CCC[NH+]1CC[C@@H](CNc2nccn(CC)c2=O)C1
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@H]1(Oc2cccnc2N)C[C@]2(OCC1)CCOC2 ### Response: Nc1ncccc1O[C@@H]1CCO[C@]2(CCOC2)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)[C@H]([C@@H](c1ccc(Cl)cc1)c1c[nH]c2ccccc12)[N+](=O)[O-] ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[C@@H](C)n1ncc(C(=O)NC2CC[NH+](CC(N)=O)CC2)c1C1CC1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)N(CC)CC Fragment 2: [4*][C@@H]([8*])C(C)(C)C ### Response: CCN(CC)C(=O)N[C@@H](c1ccccc1)C(C)(C)C
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(F)ccc(c1)S(=O)([C@@H](C(N1C[C@@H](CCC)OCC1)=O)C)=O ### Response: CCC[C@@H]1CN(C(=O)[C@@H](C)S(=O)(=O)c2ccc(F)cc2)CCO1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]1[C@@H](C)CCC[C@H]1NC(=O)[C@@H](C)OC(=O)c1ccc2c(c1)OCO2 ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C/C=C(/C)C(=O)N1CCN(c2[nH+]ncc3ccccc23)CC1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(C)c1ccc(/C=N\N=C2/NC(=O)[C@H](CCO)S2)cc1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@@H]1(C(=O)NCCC#N)[NH2+][C@H]2CCCC[C@@H]2CC1 ### Response: N#CCCNC(=O)[C@H]1CC[C@H]2CCCC[C@@H]2[NH2+]1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@H]1CN(c2ccccc2C#N)C(=O)CN1C(=O)CCc1cc([O-])no1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a halide group? Cc1cc(C(=O)N[C@H](CO)c2ccco2)cc(S(N)(=O)=O)c1C ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(=N\C(CC2(Cn3nnnc3)CCCCC2)=O)/sc(C(=O)OCC)c(C)[nH]1 ### Response: CCOC(=O)c1s/c(=N/C(=O)CC2(Cn3cnnn3)CCCCC2)[nH]c1C
canonicalization
### Instruction: Canonicalize the following SMILES string. O=[N+](c1cc(ccc1)C(Nc1ccc(c(C)c1)I)=O)[O-] ### Response: Cc1cc(NC(=O)c2cccc([N+](=O)[O-])c2)ccc1I
functional_group
### Instruction: Does the molecule contain a hydroxyl group? COc1cc(C(=O)N/N=C(\C)c2ccc(O)cc2O)cc(OC)c1OC ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amine group? O=C(COc1ccc2c(c1)oc(=O)c1ccccc12)Nc1ccc(Br)cc1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@H](CC)(C)C(=O)Nc1c(C)cc(C)cc1Cl ### Response: CC[C@@H](C)C(=O)Nc1c(C)cc(C)cc1Cl
functional_group
### Instruction: Does the molecule contain a nitro group? COc1cc(CO)c(Br)cc1OCc1ccc(F)cc1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ncccc1NC(=O)C(=O)N1CCn2c(nnc2C(F)(F)F)C1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(-c2nc(no2)-c2cccs2)[nH]cc1Br ### Response: Brc1c[nH]c(-c2nc(-c3cccs3)no2)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cccc(C)c1OCc1cc(C(=O)N2CC[NH+]3CCC[C@H]3C2)no1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a ester group? COC(=O)c1ccc(C(=O)NCc2nc3ccccc3n2C)cc1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a ether group? CCOC(=O)[C@@H](CC)c1nc([C@@H]2CCC[C@H](C)C2)no1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a thiol group? COc1ccc(CCC(=O)N2CCC[NH+]([C@@H]3CCC[C@H](C)C3)CC2)cc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccc([16*])cc1 Fragment 2: [4*]Cc1nc2ccccc2s1 ### Response: O=C(NCc1ccccc1F)c1ccc(N2CCC([NH2+]Cc3nc4ccccc4s3)CC2)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1ccc2nc([14*])[nH]c2n1 Fragment 2: [5*]N(C)C ### Response: CN(C)c1ccc2nc([C@]3(N)CCOC3)[nH]c2n1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C1CCN([5*])CC1 Fragment 2: [5*]Nc1ccc(F)cc1 ### Response: O=C(Nc1ccc(F)cc1)C1CCN(C(=O)c2ccc(Cl)cc2)CC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]([C@@H](O)c1ccc2ncnn2c1)[N+](=O)[O-] ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)CCCCNC(=O)N(C)Cc1ccccn1 ### Response: 6
ring_counting
### Instruction: Count the six-membered rings in the following molecule. N#Cc1ccc(Cl)cc1NC(=O)C[NH+]1CCN(Cc2cccs2)CC1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccccc1C[NH+]1CCC[C@H](N2CCCC2=O)C1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a ether group? C[C@@H](NC(=O)N1CCCCCCC1)[C@@H]1CCCO1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCCc1cc(N2CC[NH2+]CC2)c2ccc(OC)cc2[nH+]1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccc(OCC(=O)N(c2ccccc2)C[C@@H]2C([NH+]=c3c(=C2)cc(OC)cc3)=O)cc1 ### Response: COc1ccc2c(c1)=C[C@H](CN(C(=O)COc1ccccc1)c1ccccc1)C(=O)[NH+]=2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NC[C@@H](C)C(=O)OC Fragment 2: [1*]C(=O)C1(O)CCCC1 ### Response: COC(=O)[C@H](C)CNC(=O)C1(O)CCCC1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(scc1)C[C@@H](C)N(C(=O)[C@H]1[C@H](C1)c1ccccc1F)C ### Response: C[C@H](Cc1cccs1)N(C)C(=O)[C@@H]1C[C@@H]1c1ccccc1F
functional_group
### Instruction: Does the molecule contain a aldehyde group? Cc1ccc(NC(=O)/C(C#N)=C/c2ccccc2[N+](=O)[O-])cc1C ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCCCC3)[C@H]2c2cccs2)cc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1cccc(CNC(=O)[C@H]2CCCN(c3nc4ccccc4o3)C2)c1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCOc1ccc(F)c(C(=O)N2CCN(C)c3ccc(F)cc32)c1F ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccc(S[11*])nc1 Fragment 2: [16*]c1ccc(C)cc1 ### Response: Cc1ccc(Sc2ccc(C(=O)NC3CC3)cn2)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CN(CCN1C(=O)c1c(F)cc(cc1)Cl)Cc1cc[nH]n1 ### Response: O=C(c1ccc(Cl)cc1F)N1CCN(Cc2cc[nH]n2)CC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC1(C)C[NH+]=C(N2CCN(C(=O)c3cccc(-n4cccn4)c3)CC2)S1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. CN(c1cccc([nH+]1)CN[C@@H](c1c(nc(s1)-c1cccnc1)C)C)C ### Response: Cc1nc(-c2cccnc2)sc1[C@@H](C)NCc1cccc(N(C)C)[nH+]1
functional_group
### Instruction: Does the molecule contain a amide group? CCN(C(=O)CSc1nncn1C1CC1)[C@@H]1CCS(=O)(=O)C1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N[C@@H](C)C(N)=O Fragment 2: [1*]C(=O)c1ccc2[nH]c3c(c2c1)CCCC3 ### Response: C[C@H](NC(=O)c1ccc2[nH]c3c(c2c1)CCCC3)C(N)=O
canonicalization
### Instruction: Canonicalize the following SMILES string. c1sc([C@@H](NC(N)=O)CC(=O)N2CCN(CC2)C[C@@H](O)C)cc1 ### Response: C[C@H](O)CN1CCN(C(=O)C[C@H](NC(N)=O)c2cccs2)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]CC1CCCCC1 Fragment 2: [5*][NH2+]CC1CCCCC1 ### Response: COC(=O)[C@@H](C)[C@H](C)[NH2+]CC1CCCCC1
functional_group
### Instruction: Does the molecule contain a ether group? CC(C)N(C)S(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)OCCO4)o2)cc1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. Clc1cc(ccc1)CN1CCN(C(=O)Nc2c[nH+]c(cc2)N(C)C)CC1 ### Response: CN(C)c1ccc(NC(=O)N2CCN(Cc3cccc(Cl)c3)CC2)c[nH+]1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)[C@H]([4*])C Fragment 2: [5*]Nc1ccccc1 ### Response: C[C@@H](Sc1ccc(Br)cc1N)C(=O)Nc1ccccc1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? c1ccc2c(c1)C[C@H](C[NH2+]C(C1CC1)C1CC1)S2 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(COC(=O)COc1ccc(Br)cc1)Nc1ccc2ccccc2c1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H](Sc1nnc(NC2CC2)s1)C(=O)Nc1ccc(F)c(Cl)c1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCNC(=O)NC(=O)CN1C(=O)N[C@](Cc2ccccc2)(c2ccccc2)C1=O ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCc1cccc(F)c1 Fragment 2: [1*]C(=O)C[8*] ### Response: O=C(C[C@H]1CCS(=O)(=O)C1)NCc1cccc(F)c1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(NCCCN1CCOCC1)c1cccc(Cl)c1Cl ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]1C[C@@H]([NH3+])CN([C@H]2CSCC(C)(C)C2)C1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. N1([C@@H](c2noc(C)n2)CCC1)S(c1cn(cn1)C)(=O)=O ### Response: Cc1nc([C@H]2CCCN2S(=O)(=O)c2cn(C)cn2)no1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(NCCc1c(C)cc(F)cc1)(Cc1c2c(c(C)ccc2)[nH]c1)=O ### Response: Cc1cc(F)ccc1CCNC(=O)Cc1c[nH]c2c(C)cccc12
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[NH+](Cc1ccc(C(N)=[NH2+])cc1F)C1CC1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(c(NC(=O)CCc2c[nH]c3c2cccc3)cc(cc1)S(=O)(=O)N1CCCCC1)N(C)C ### Response: CN(C)c1ccc(S(=O)(=O)N2CCCCC2)cc1NC(=O)CCc1c[nH]c2ccccc12
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(C)CNC(=O)c1cccc(NC(=O)c2cnc3cccnn3c2=O)c1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? C/C=C(/C)C(=O)N[C@@H](C)c1ccc(OC(F)F)cc1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. NC(=O)[C@@H]1COCCN1C(=O)c1cc2cc(F)ccc2o1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NC1CC[NH+]([5*])CC1 Fragment 2: [1*]C(=O)C[C@@H](C)N[5*] ### Response: C[C@H](CC(=O)NC1CC[NH+](C[C@H]2CCOC2)CC1)NC(=O)C1CCCC1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(NC1CC=CC1)N[C@@H]1CCCN(c2ccccc2F)C1=O ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(Nc1ccc(-c2cc[nH]n2)cc1)N1CCC(Oc2ccccc2)CC1 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OCC Fragment 2: [4*]C1([15*])CCCC1 ### Response: CCOc1ccc([C@H](O)C2([NH+]3CCCC3)CCCC2)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCC(=O)Oc1cccc([N+](=O)[O-])c1C ### Response: 1
functional_group
### Instruction: Does the molecule contain a ketone group? C[C@H]1CCC[C@H](C)N1C(=O)CSc1nc2ccccc2n1CC(=O)N1CCCCC1 ### Response: No
functional_group
### Instruction: Does the molecule contain a hydroxyl group? Cc1nc(CCNC(=O)N[C@H](CC(F)(F)F)c2ccc(F)cc2)sc1C ### Response: No
functional_group
### Instruction: Does the molecule contain a ether group? CC(C)CCC(=O)N1C[C@H](C)O[C@@H](C)C1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amide group? Cc1ccn2/c(=N/C(=O)Cc3c(C)[nH]c4ccc(F)cc34)[nH]nc2c1 ### Response: No
functional_group
### Instruction: Does the molecule contain a ketone group? Cc1nc(C[NH+]2CCCC[C@H]2C(=O)Nc2cccc(-c3nnc(C)s3)c2)n[nH]1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1cccc([C@@H](NC(=O)N2CCC[C@@H](C)C2)c2nccn2C)c1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. N(C(=O)c1ncc(nc1)Oc1ccccc1)C[C@@H]1C[NH+](CCN1C)C ### Response: CN1CC[NH+](C)C[C@H]1CNC(=O)c1cnc(Oc2ccccc2)cn1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cn1nc([C@@H]2CCCN(C(=O)c3ccc(Cl)c([N+](=O)[O-])c3)C2)n(-c2ccccc2)c1=O ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C=CCNC(=O)[C@H]1CCCN(c2nc(-c3ccccc3)nc3c2CCC3)C1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a amide group? Cn1nccc1CNC(=O)Nc1cccc(OCc2ccc(F)cc2)c1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(Cc1cccc(C#N)c1)C(=O)NCCCCn1cc[nH+]c1 ### Response: 4
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1cc2c(c(-c3nc4ccccc4s3)c1)O[C@H](CNC(=O)[C@H]1CCOC1)C2 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c12ccccc1[nH]cc2CCNC(CN1c2ccccc2NC2=C(C(CC(C)(C2)C)=O)[C@@H]1C)=O ### Response: C[C@H]1C2=C(CC(C)(C)CC2=O)Nc2ccccc2N1CC(=O)NCCc1c[nH]c2ccccc12
functional_group
### Instruction: Does the molecule contain a amide group? CCOC(=O)c1cnn(-c2ccc(OC(F)(F)Cl)cc2)c1N ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. C1[C@@H]([NH+](CCOc2ccc(F)cc2Cl)CC1)CC(=O)c1cnn(c1)C ### Response: Cn1cc(C(=O)C[C@H]2CCC[NH+]2CCOc2ccc(F)cc2Cl)cn1
functional_group
### Instruction: Does the molecule contain a halide group? O=C(NCCSCc1ccco1)c1ccc(Cl)cc1Cl ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amide group? CC(C)NC(=O)c1ccc(CN2C(=O)CSc3ccccc32)o1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1cc(-c2cc(OC)c3c(C)oc(C)c3c(=O)c2)ccc1OCC(=O)c1c(C)[nH]c2ccccc12 ### Response: 2
functional_group
### Instruction: Does the molecule contain a sulfonyl group? C/C(Cc1ccccc1)=N\NC(=O)c1c[nH]c(=O)[nH]c1=O ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C[C@@H](C)C[NH3+] Fragment 2: [1*]C(=O)CC ### Response: CCC(=O)N1CCC[NH+](C[C@@H](C)C[NH3+])CC1
functional_group
### Instruction: Does the molecule contain a ether group? C[NH+](C)C1([C@@H](N)c2cnccn2)CCCCCC1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. CC[C@@H](c1ccc(cc1)[C@@H](CC)C)NC(C)=O ### Response: CC[C@@H](C)c1ccc([C@H](CC)NC(C)=O)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(/c1c(OC)cccc1)=C\C[NH+]1CCN(C[C@@H]1C)c1nccnc1C#N ### Response: COc1ccccc1/C=C/C[NH+]1CCN(c2nccnc2C#N)C[C@@H]1C
functional_group
### Instruction: Does the molecule contain a ketone group? O=[N+]([O-])c1ccc(O)cc1CN1CCOC[C@@H]1C[C@@H](O)c1cccs1 ### Response: No
functional_group
### Instruction: Does the molecule contain a ether group? Cc1csc([C@H](C)NC(=O)N2CCC[C@H]2C2CCCC2)n1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. C1[C@@H](SCC)CC[C@H]1NC(N1CCC(OCCc2ccccc2)CC1)=O ### Response: CCS[C@H]1CC[C@@H](NC(=O)N2CCC(OCCc3ccccc3)CC2)C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [10*]N1C(=O)[C@@H]2CC[C@](C)(C1=O)C2(C)C Fragment 2: [1*]C(=O)CC[8*] ### Response: Cc1ccc(-c2csc(NC(=O)CCN3C(=O)[C@@H]4CC[C@](C)(C3=O)C4(C)C)n2)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(NCCCCn1cc[nH+]c1)NC[C@H]1CN2CCCC[C@@H]2CO1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOC(=O)N1CCC(NC(=O)c2cn(C[C@H]3CCC[NH2+]C3)nn2)CC1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a ester group? C[C@H]1CC[C@@H](NC(=O)N2CCn3c(nnc3C(F)(F)F)C2)[C@H](C)C1 ### Response: No