task
stringclasses
5 values
input
stringlengths
89
339
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCCn1nc(C(=O)Nc2cncc3ccccc23)ccc1=O ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. C1C(CCN(C1)C(=O)CSc1n(nnn1)C)[C@H](O)c1ccccc1 ### Response: Cn1nnnc1SCC(=O)N1CCC([C@H](O)c2ccccc2)CC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(CSc1ccc(-c2ccc(F)cc2)nn1)c1cccs1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? C[C@H](NC(=O)N[C@H]1C[C@@H]2CCCc3cccc1c32)C1CCOCC1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(NCc1ccnc(OC2CCC2)c1)c1ccc(Cn2cccn2)cc1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CNC(=O)c1nn(CN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CCNC[C@@H]1[13*] Fragment 2: [1*]C(C)=O ### Response: CC(=O)N1CCNC[C@@H]1c1ccc(C(=O)[O-])cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N[C@H]1CCN([5*])C[C@H]1CC Fragment 2: [12*]S(C)(=O)=O ### Response: CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1N[C@@H](C)C(=O)N1CCCC1
functional_group
### Instruction: Does the molecule contain a carboxyl group? NC(=O)c1cccc(CSc2ccc(N)cc2Cl)c1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCCOc1ccccc1C[NH2+][C@H]1CCC[C@H](C)C1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(Cl)cc1C[C@H](O)c1cscc1C ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc2c(C(=O)N(CCC(=O)Nc3c(c4c(CCCC4)s3)C(=O)NC[C@@H]3CCCO3)C2=O)cc1 ### Response: O=C(CCN1C(=O)c2ccccc2C1=O)Nc1sc2c(c1C(=O)NC[C@@H]1CCCO1)CCCC2
functional_group
### Instruction: Does the molecule contain a halide group? C=CCn1c(SCc2nnc(C3CC3)o2)nc2cc(Cl)ccc2c1=O ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C(C[S@@](=O)c1ccc(Cl)c(Cl)c1)CNC(=O)C(F)(F)F ### Response: O=C(NCCC[S@@](=O)c1ccc(Cl)c(Cl)c1)C(F)(F)F
functional_group
### Instruction: Does the molecule contain a halide group? CN(C)C(=O)CN(Cc1ccoc1)CC(F)(F)F ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(N1CCN(c2ccccc2[N+](=O)[O-])CC1)C12CC3CC(CC(C3)C1)C2 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. [O-][N+](c1cc2c(OCOC2)c(c1)COC(c1cnc2ccccc2n1)=O)=O ### Response: O=C(OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1cnc2ccccc2n1
functional_group
### Instruction: Does the molecule contain a sulfonyl group? O[C@H](CCNc1cc(-c2ccccc2)nc2ncnn12)c1ccccc1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. Clc1ccc(cc1C)NC(=S)N(Cc1ccncc1)Cc1ccccc1 ### Response: Cc1cc(NC(=S)N(Cc2ccccc2)Cc2ccncc2)ccc1Cl
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COCc1ccc([S@](=O)CC(=O)NCc2ccccc2)cc1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C1c2c(nn(CC(=O)N3C[C@H]4CCCC[C@]4(CC3)O)c(=O)c2)CCC1 ### Response: O=C(Cn1nc2c(cc1=O)CCCC2)N1CC[C@]2(O)CCCC[C@@H]2C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1nn(-c2nc3ccccc3[nH]2)c2c1[C@@H](c1cc(Br)ccc1F)CC(=O)N2 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. n1c(Sc2cc(N3CCN(S(=O)(=O)C)CC3)ccc2[N+](=O)[O-])cccc1 ### Response: CS(=O)(=O)N1CCN(c2ccc([N+](=O)[O-])c(Sc3ccccn3)c2)CC1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(C)(O)[C@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a sulfonyl group? COc1ccc(N2CCN(S(=O)(=O)c3c(C)[nH]c(=O)[nH]c3=O)CC2)cc1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C(=O)(c1oc(cc1)C)NNC(NCc1cc(c(cc1)OC(C)C)F)=O ### Response: Cc1ccc(C(=O)NNC(=O)NCc2ccc(OC(C)C)c(F)c2)o1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCOC(=O)C1CCN(C(=O)Cn2cc(C(=O)c3ccco3)c3ccccc32)CC1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccccc1[C@H]1CN(C(=O)NCCCCn2cc[nH+]c2)[C@@H](C)CO1 ### Response: 4
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C[NH2+]CCC[NH3+])CCC[C@@]21C ### Response: 0
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@H]1CCCN(C(=O)c2cnn3c(C(F)(F)F)cc(-c4ccco4)nc23)C1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C1C[NH+]([C@@H]2CN(CC2)C[C@@H]2CC[NH2+][C@H]2C)CC1 ### Response: C[C@@H]1[NH2+]CC[C@H]1CN1CC[C@H]([NH+]2CCCC2)C1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc2c(c1)[nH]c1c([O-])nc(NC(=O)c3ccccc3)nc12 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NC1CC1 Fragment 2: [4*][C@@]1(C#N)CC[C@@H]([15*])C1 ### Response: Cc1[nH+]ccn1[C@@H]1CC[C@](C#N)(NC2CC2)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCc1cc(=O)oc2cc(Oc3nc4ccccc4nc3[C@@H](C#N)C(=O)OC)ccc12 ### Response: 4
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [11*]S[C@H]1NN[C@@H]([13*])N1C Fragment 2: [16*]c1cccc(F)c1 ### Response: Cc1cc(C)c2c(=O)cc(CS[C@H]3NN[C@@H](c4cccc(F)c4)N3C)[nH]c2c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@H](C#N)NC(=O)C1(CC(C)C)CCCC1 ### Response: 4
functional_group
### Instruction: Does the molecule contain a aldehyde group? Cc1ccccc1N[C@H](C(=O)[O-])c1cccc(C2CC2)c1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(C(C)C)ccccc1NC(C(=O)Cc1nc2ccccc2s1)=O ### Response: CC(C)c1ccccc1NC(=O)C(=O)Cc1nc2ccccc2s1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccnc(NNC(=O)CCc2ncc(-c3ccccc3F)o2)c1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN1C[C@@H]([NH2+]C2CCC([NH3+])CC2)CCC1=O ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)CSCC(=O)NC1CCOCC1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc2c(n(C3CCCC3)c(nc2cc1)SCC(=O)N[C@](C)(C#N)C(C)C)=O ### Response: CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2ccccc2c(=O)n1C1CCCC1
functional_group
### Instruction: Does the molecule contain a thiol group? Cc1cccc(OC[C@H](O)CNC(=O)Nc2c(C)cccc2C)c1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(=O)N1CCN(C(=O)[C@@H](C)Sc2nnc(-c3ccco3)n2C)CC1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C1CCN(C2CC2)c2cc[nH+]cc2N1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(=O)c1c(C)[nH]c(C(=O)N(C)CC2=CC[C@@H]([C@@H]3C[C@@H]3C)O2)c1C ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCCCN1C(=O)/C(=C/c2ccc(O)c(OCC)c2)SC1=S ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(NCCc1cn2ccccc2n1)c1cnn(-c2ccc(F)cc2)n1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1CCC[C@@](C#N)([C@H](O)c2ccc(F)c(Br)c2)C1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCC[C@@H]1C[C@H](N2CCCC2=O)c2c(cccc2[N+](=O)[O-])N1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a amide group? CC(C)(C)CC(=O)N1CCN(C(=O)c2ccn3ccsc23)CC1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc2c(c1)CC(=O)N2 Fragment 2: [1*]C(=O)C([1*])=O ### Response: CC[C@@H]1CCC[C@@H](NC(=O)C(=O)Nc2ccc3c(c2)CC(=O)N3)C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]CCC Fragment 2: [4*]CCO ### Response: CCCN(CCO)C(=O)Nc1ccc(S(=O)(=O)C2CCCC2)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1cc(OC)c(Cl)cc1OC Fragment 2: [4*]CC#C ### Response: C#CCNc1cc(OC)c(Cl)cc1OC
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)[C@@H]([4*])[8*] Fragment 2: [3*]OC1CCCC1 ### Response: C[C@H](OC(=O)[C@@H](OC1CCCC1)c1ccccc1)[C@H]1CCCO1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1cc([16*])ccn1 Fragment 2: [5*]N1CCC[C@H](C([6*])=O)C1 ### Response: COC(=O)c1ccnc(N2CCC[C@H](C(=O)c3ccccc3OC)C2)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N[C@@H](COC)C(N)=O Fragment 2: [1*]C(=O)c1cc(C)ccc1C ### Response: COC[C@H](NC(=O)c1cc(C)ccc1C)C(N)=O
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C(C)C Fragment 2: [3*]OC(C)C ### Response: Cc1ccc([C@H](C)NC(=O)C(=O)Nc2ccccc2OC(C)C)o1
functional_group
### Instruction: Does the molecule contain a amide group? Cc1ccc([C@]2(C)NC(=O)N(CC(=O)N[C@H](C)c3ccc(CC(C)C)cc3)C2=O)cc1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C([O-])[C@@H]1CN(C(OC(C)(C)C)=O)C[C@@H]1c1ccc(cc1)C(F)(F)F ### Response: CC(C)(C)OC(=O)N1C[C@H](c2ccc(C(F)(F)F)cc2)[C@H](C(=O)[O-])C1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(cccc1)C(Nc1ccc(cc1)[C@H](C)[NH3+])=O ### Response: C[C@H]([NH3+])c1ccc(NC(=O)c2ccccc2)cc1
functional_group
### Instruction: Does the molecule contain a halide group? CSc1ccc(-c2csc(NC(=O)[C@H]3CCO[C@H]3C)n2)cc1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[NH2+][C@H](C)[C@H]1CCCCN1C[C@@H]1CN(CC)CCO1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1ccc(S(C)(=O)=O)cc1 Fragment 2: [5*]N[C@H]1CC[C@H]([NH3+])C1 ### Response: CS(=O)(=O)c1ccc(CN[C@H]2CC[C@H]([NH3+])C2)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COCc1ccc([S@@](=O)[C@@H](C)C(=O)Nc2cc(C)ccc2OC)cc1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C1O[C@H](CNC(=O)c2cccnc2NN)CN2[C@@H]1CCC2 ### Response: NNc1ncccc1C(=O)NC[C@@H]1CN2CCC[C@@H]2CO1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1cccc(N2C[C@H](C(=O)Nc3ccc(Br)cc3C)CC2=O)c1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc(CCC(=O)N[C@@H](c2ccccc2)c2ccncc2)cc1 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N[C@H]1C[C@H]2CCCc3cccc1c32 Fragment 2: [8*]CCOC ### Response: COCCn1ccc(NC(=O)N[C@H]2C[C@H]3CCCc4cccc2c43)n1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1ncnc2c1CCCC2 Fragment 2: [16*]c1ccc(N)c(C)c1 ### Response: Cc1cc(Oc2ncnc3c2CCCC3)ccc1N
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)OP(=S)(OC(C)C)OP1OCC[C@H](C)O1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ether group? C[C@H]1CN(c2ccccc2NC(=O)NCCCSc2ccccc2)C[C@H](C)O1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a halide group? C[C@H]([NH3+])[C@@H](c1cc(Br)cs1)N(C)CCc1cccs1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a thiol group? Cc1nc(S(=O)(=O)CC(=O)Nc2cccc(F)c2)n(CC(C)C)c1C ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC[C@H]1C[NH2+]CC[C@H]1c1ccc(C)cc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(=O)Nc1cccc(NCc2c[nH]nc2-c2ccc3c(c2)OCCO3)c1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc([C@H]2CCCN2C(=O)C(=O)Nc2ccccc2)cc1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a aldehyde group? O=C1N=C([O-])C2(C(=O)N1)[C@@H](c1cccc(Cl)c1)NC(=S)N[C@H]2c1cccc(Cl)c1 ### Response: No
functional_group
### Instruction: Does the molecule contain a aldehyde group? C[C@@H]1C[NH+](Cc2c(C[NH3+])oc3ccccc23)C[C@H]1C ### Response: No
functional_group
### Instruction: Does the molecule contain a amide group? CC(C)c1nnc([O-])c2c1cnn2-c1ccccc1 ### Response: No
functional_group
### Instruction: Does the molecule contain a amide group? CSc1ccc(CNC(=O)C2CCN(C(=O)c3ccnc(-c4ccccc4)c3)CC2)cc1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. n1c2n(cccc2C)cc1C[NH2+]Cc1c(C)nn(c1Cl)C ### Response: Cc1nn(C)c(Cl)c1C[NH2+]Cc1cn2cccc(C)c2n1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CN(C(c2c(ccs2)OC)=O)[C@@H]([C@@H]2CCCCC2=O)C1 ### Response: COc1ccsc1C(=O)N1CCC[C@@H]1[C@@H]1CCCCC1=O
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[NH+]1CCC[C@@H]1CN(C)c1nc(Cl)nc(OC(C)C)n1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc(SC)ccc1O[C@@H](C(NC[C@@H]1CC[NH+](C)C1)=O)C ### Response: CSc1ccc(O[C@H](C)C(=O)NC[C@@H]2CC[NH+](C)C2)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]CCC(C)(C)O Fragment 2: [5*][NH+]1CCC[C@H](CC)C1 ### Response: CC[C@H]1CCC[NH+](CCC(C)(C)O)C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cccc(Cl)c1Cl Fragment 2: [6*]C(C)=O ### Response: CC(=O)c1ccc(C(=O)N[C@H](C#N)c2cccc(Cl)c2Cl)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH2+][C@H]1CCOC2(CCCC2)C1 Fragment 2: [4*][C@@H](C)C(C)C ### Response: CC(C)[C@H](C)[NH2+][C@H]1CCOC2(CCCC2)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)CN(C(=O)Cc1ccccc1Cl)c1c(N)n(CC(C)C)c(=O)[nH]c1=O ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(c(cc(cc1)F)OS(=O)(c1nc(C)n(C)c1)=O)C(=O)C ### Response: CC(=O)c1ccc(F)cc1OS(=O)(=O)c1cn(C)c(C)n1
functional_group
### Instruction: Does the molecule contain a amide group? CCN(CC)C(=O)CCC(=O)Nc1ccccc1N1C[C@@H](C)O[C@@H](C)C1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amide group? C[C@H](NC(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)c1ccc(Cl)c(Cl)c1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CS[C@@H](C)C(=O)N1CCC(C(=O)N(C)C)CC1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@H](C)n1ncc(C[NH2+]C)c1C(F)F ### Response: 4
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(sc(SCC(=O)Nc2cc(cc(c2)C)C)nn1)NC(CC(C)C)=O ### Response: Cc1cc(C)cc(NC(=O)CSc2nnc(NC(=O)CC(C)C)s2)c1
functional_group
### Instruction: Does the molecule contain a nitrile group? C[C@H]1CCCC[C@@H]1CNC(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(CNC(=O)c2cc(Br)ccc2F)cc1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(NCCCN1CCCC1=O)c1n[nH]c2cc(Cl)ccc12 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [13*][C@H]1Sc2nc([S-])sc2[C@H](c2ccco2)[C@H]1[15*] Fragment 2: [6*]C(=O)OC ### Response: COC(=O)[C@@H]1[C@@H](c2ccco2)c2sc([S-])nc2S[C@@H]1C(=O)OC
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cn1c(C(=O)NCCOc2ccccc2)cc2cnc3[nH]ccc3c21 ### Response: 2