task
stringclasses
5 values
input
stringlengths
89
339
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C(c1ccc(cc1)S([N-]c1cccnc1OC)(=O)=O)[O-] ### Response: COc1ncccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCOC(=O)c1ccc(NC(=O)c2ccc[n+]([O-])c2)cc1 ### Response: 0
functional_group
### Instruction: Does the molecule contain a amide group? O[C@H](CNCc1cc(F)ccc1F)c1ccc(F)cc1 ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COC(=O)c1cc(C(=O)N[C@H](C)c2cc3ccccc3o2)ccn1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [15*]C1CC1 Fragment 2: [16*]c1ccccc1 ### Response: O=C(NNC(=O)C1CC1)c1sccc1-c1ccccc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cccc2ccccc12 Fragment 2: [4*]CC(C)C ### Response: CC(C)CN1C(N)=[NH+]C[C@]1(C)c1cccc2ccccc12
functional_group
### Instruction: Does the molecule contain a nitro group? O=C1C[C@H](C(=O)N(Cc2ccccn2)c2nc3ccc([N+](=O)[O-])cc3s2)CN1c1ccccc1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amine group? CSc1nc(SC)c2c(C(N)=S)n[nH]c2n1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cccc(NC(=O)CSCC(=O)N2CCOC[C@H]2C2CC2)c1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccc([16*])c(Br)c1 Fragment 2: [3*]OCC ### Response: CCOc1ccc([C@H](CC[C@@H]2CCCCO2)[NH2+]C)c(Br)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(F)cc1CS[C@H](C)C(=O)Nc1cc(C)on1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@H](OC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)C(=O)N1CCc2ccccc21 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOc1nnc(C[NH+](C(C)C)[C@@H]2CCCC[C@@H]2O)s1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. Clc1cc(c(cc1)C(Nc1[nH]nc(-c2cccc(c2)C)c1)=O)Cl ### Response: Cc1cccc(-c2cc(NC(=O)c3ccc(Cl)cc3Cl)[nH]n2)c1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCN(C(=O)NCCC(C)C)[C@@H](C)c1ccc(F)cc1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)CCN(C(=O)C=C(C)C)c1nc2ccccc2o1 ### Response: 4
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccccc1N1CC[C@H](N[C@@H](C)c2ccccn2)C1=O ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(ccc(cc1)C(CSc1n(c(=O)c2c(n1)[nH]nc2)-c1c(c(Cl)ccc1)C)=O)Cl ### Response: Cc1c(Cl)cccc1-n1c(SCC(=O)c2ccc(Cl)cc2)nc2[nH]ncc2c1=O
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N([5*])S(=O)(=O)c1ccccc1 Fragment 2: [5*]N([5*])c1ccc(O)cc1 ### Response: CC(C)c1cc(C(=O)N(c2ccc(O)cc2)S(=O)(=O)c2ccccc2)n[nH]1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCc1nn(C)c(OC)c1CNc1cc(Cl)nc(C)n1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a aldehyde group? Cc1nn(Cc2ccc(F)cc2)c(Cl)c1/C=C(\C#N)C(=O)Nc1ccc2c(c1)OCCO2 ### Response: No
functional_group
### Instruction: Does the molecule contain a nitrile group? CCn1ncc(C[NH+](Cc2ccc(F)cc2)C[C@H]2CCCO2)c1C ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1cccc([S@](C)=O)c1 Fragment 2: [16*]c1cccc([S@](C)=O)c1 ### Response: C[C@@H]1C[C@H](c2ccc(F)cc2)CN1C(=O)Nc1cccc([S@](C)=O)c1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc(C)cc1NC(=O)c1[nH]c2c(c1C)C(=O)CCC2 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]C(C)(C)C Fragment 2: [14*]c1cc([14*])on1 ### Response: CC(C)(C)c1cc(NC(=O)N2CCCN(C(=O)c3ccsc3)CC2)no1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(C)([C@H](C(N(C)C)=O)NC(CN(C)c1ncc(C#N)cc1)=O)C ### Response: CC(C)[C@@H](NC(=O)CN(C)c1ccc(C#N)cn1)C(=O)N(C)C
functional_group
### Instruction: Does the molecule contain a hydroxyl group? Cc1cc(CC(=O)N[C@@H]2CCCC[C@@H]2OCCC(C)C)n[nH]1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]CC1CC1 Fragment 2: [3*]OCC1CC1 ### Response: CN(CCOCC1CC1)C(=O)c1cnc([C@@H]2CCCO2)s1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1C[C@H]2C[NH2+]C[C@H]2C1 Fragment 2: [1*]C(=O)c1n[nH]c([14*])n1 ### Response: CC(C)c1nc(C(=O)N2C[C@H]3C[NH2+]C[C@H]3C2)n[nH]1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C#CCn1c(C)cc(CC)c1C#N ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(O)ccc(C[C@H](NC(=O)Nc2cc(NC(CC)=O)ccc2C)C)cc1 ### Response: CCC(=O)Nc1ccc(C)c(NC(=O)N[C@H](C)Cc2ccc(O)cc2)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@@H]1([C@@H](c2n3cnc4c(c3nn2)[nH]cn4)CCCCC1)[NH3+] ### Response: [NH3+][C@@H]1CCCCC[C@@H]1c1nnc2c3[nH]cnc3ncn12
functional_group
### Instruction: Does the molecule contain a ketone group? COc1cc(-c2ccccc2)sc1C(=O)NCc1nc2ccccc2[nH]1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COCCn1ccc2ccc(C(=O)Nc3ccc(OC)nc3)cc21 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccc(C)cc1OC Fragment 2: [1*]C(=O)c1ccco1 ### Response: COc1cc(C)ccc1C(=O)N/N=C/c1ccc(OC(=O)c2ccco2)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N(C)C[8*] Fragment 2: [4*]C[C@H]1NOC2=C1CCCC2 ### Response: CN(CC1=NN=C(C2CC2)C1)C[C@H]1NOC2=C1CCCC2
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C([C@@H](Cc1ccccc1)C)N1CCN(C(C)=O)CC1 ### Response: CC(=O)N1CCN(C(=O)[C@H](C)Cc2ccccc2)CC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1sc(NC(=O)c2cc(Br)cs2)c(C#N)c1C ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CN(C(CCn2cncn2)=O)c2ccc(Br)cc2CC1 ### Response: O=C(CCn1cncn1)N1CCCCc2cc(Br)ccc21
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCn1c(SCC(=O)N(C)Cc2ncnn2C)nc2ccccc21 ### Response: 2
functional_group
### Instruction: Does the molecule contain a ketone group? C[C@@H](Cc1cccc(F)c1)NC(=O)c1cnc([C@H]2CCCO2)s1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cccc(C)c1NC(=O)CNC(=O)Nc1cccc2ccccc12 ### Response: 2
functional_group
### Instruction: Does the molecule contain a amine group? N#CC1=C(N)C(C#N)(C#N)[C@H](c2cccc(Cl)c2Cl)[C@H]2CCCC=C12 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1cc(C)c2cc([16*])ccc2[nH+]1 Fragment 2: [4*]Cc1ccco1 ### Response: Cc1cc(N2CCN(C)CC2)[nH+]c2ccc(NC(=S)NCc3ccco3)cc12
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@@H]1C(=O)NC(=O)C[C@]1(C)Cc1ccccc1OC ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C1C[C@H](S(N2CCCC2)(=O)=O)C[NH+]1Cc1cc(c(OC)c(c1)C)C ### Response: COc1c(C)cc(C[NH+]2CC[C@H](S(=O)(=O)N3CCCC3)C2)cc1C
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1c(C)cc(C)cc1-c1c(C#N)c(N)nc2c1C[C@H]([NH3+])CC2 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C=CCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(OC)c1O ### Response: 3
functional_group
### Instruction: Does the molecule contain a ether group? CCC[C@]1(C(=O)OCC)N[C@@H](c2ccc(F)cc2)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? C[C@H]1CCC[C@H](NC(=O)CN2CC[NH+](C/C=C/c3ccco3)CC2)C1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)c1ccc(CSc2nnc(Cc3ccccc3)o2)s1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a nitrile group? NC(=O)NCCC(=O)NCCc1c[nH]c2ccccc12 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOc1ccc(CC(=O)Oc2cccc([N+](=O)[O-])c2)cc1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OCC Fragment 2: [1*]C(=O)[C@H]1CCC[NH+]([5*])C1 ### Response: CCOC(=O)[C@H]1CCC[NH+](CCc2ccncc2)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1C[C@H](NC(=O)COc2ccccc2C#N)CN1c1ccccc1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(/N=C2\N(C)C(C[C@@H](S2)C(=O)Nc2ccc(c(c2)Cl)Cl)=O)cc(F)ccc1 ### Response: CN1C(=O)C[C@H](C(=O)Nc2ccc(Cl)c(Cl)c2)S/C1=N/c1cccc(F)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. N(C(CS[C@H]1N=C2N=NC(C)=C2C(N1c1cc(Cl)c(C)cc1)=N)=O)c1c(ccc(OC)c1)OC ### Response: COc1ccc(OC)c(NC(=O)CS[C@H]2N=C3N=NC(C)=C3C(=N)N2c2ccc(C)c(Cl)c2)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]Cn1cnc2cc(C)c(C)cc21 Fragment 2: [5*]N1CCC([15*])CC1 ### Response: Cc1cc2ncn(CC3CCN(C(=O)c4ccc(C#N)cc4)CC3)c2cc1C
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]CCc1ccc(OC)cc1 Fragment 2: [1*]C(=O)C[8*] ### Response: COc1ccc(CCn2c(C)cc(-c3csc(CC(=O)N4CCOCC4)n3)c2C)cc1
functional_group
### Instruction: Does the molecule contain a ester group? COC(=O)NCC(=O)N1CC=C(c2cc(C)cc(C)c2)CC1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCCNC(=O)N1C[C@@H](c2ccc(OC)cc2)[C@@H]2[C@H]1C1CC[NH+]2CC1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCCn1c(-c2ccccc2)nc(=S)c2c1CC(C)(C)OC2 ### Response: 0
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CC(C)Oc1ccc([C@@H]([NH3+])[C@@H]2CN(C)CCO2)cc1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amide group? COc1cc(C(=O)N2CCC[C@@H](c3nc4ccccc4[nH]3)C2)cc(Cl)c1OC(C)C ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1nc(Cc2ccccc2)sc1/C([O-])=N/S(=O)(=O)c1ccc(C#N)cc1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COC(=O)[C@@]1(F)CCN(c2cccc(C(F)(F)F)n2)C1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(=O)Nc1ccc(F)c(NC(=O)N[C@H](C)C[NH+]2C[C@H](C)C[C@@H](C)C2)c1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(NC(C[NH+]2CCN(CC2)CC(=O)N2CCOCC2)=O)ccc(c1)OC(F)(F)F ### Response: O=C(C[NH+]1CCN(CC(=O)N2CCOCC2)CC1)Nc1ccc(OC(F)(F)F)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc2nc(C)c(CCC(=O)NC[C@@H](c3ccccc3)N3CCOCC3)c(C)n2n1 ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(C[C@@H](C[NH+]1CCCCC1)C(=O)[O-])Nc1ccccc1O ### Response: 2
functional_group
### Instruction: Does the molecule contain a halide group? C[C@H](Sc1nc(-c2ccc(Cl)cc2)n[nH]1)C(=O)c1c[nH]c2ccccc12 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(F)ccc(-n2ncc3c(=O)[nH]c(nc32)SC(C(OCC)=O)(C)C)c1 ### Response: CCOC(=O)C(C)(C)Sc1nc2c(cnn2-c2ccc(F)cc2)c(=O)[nH]1
functional_group
### Instruction: Does the molecule contain a amide group? Cc1cc2sc(NC(=O)CC(C)C)nc2cc1Cl ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1cccc([16*])c1 Fragment 2: [4*]Cc1ccccc1 ### Response: O=C(NC[C@@H]1CCCO1)c1cccc(OCc2ccccc2)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC1(C)CC(=O)c2sc(NC(=O)Cn3ccc(=O)c4ccccc43)nc2C1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cccc(c1Br)S(=O)(=O)N(CC1CC1)C(C)C ### Response: CC(C)N(CC1CC1)S(=O)(=O)c1ccccc1Br
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(C[NH+]2CCC(OCCCO)CC2)ccc1Br ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc([16*])cc1 Fragment 2: [6*]C(=O)N/N=C/c1ccc(F)cc1Cl ### Response: CCC(=O)Nc1ccc(C(=O)N/N=C/c2ccc(F)cc2Cl)cc1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CC(C)(C)OC(=O)N1CCC[C@H](NC(=O)C[C@H](O)c2cccc(F)c2)C1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC[C@H](NC(=O)NCCc1nnc2n1CCC2)c1ccc(F)c(F)c1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@H](CC#N)N(C)C(=O)Nc1cccc(CNC(=O)OC(C)(C)C)c1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1csc([C@@H]2CCCN(Cc3ccoc3)C2)n1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCC2 Fragment 2: [6*]C(=O)OC ### Response: COC(=O)c1c(/N=C/c2cc([N+](=O)[O-])ccc2Cl)sc2c1CCC2
functional_group
### Instruction: Does the molecule contain a ether group? C[C@@H](NC(=O)N(C)C[C@@H]1CCOC1)C(C)(C)C[NH+](C)C ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCC(CC)[C@H]1CCN(C(=O)C(=O)Nc2cc(C(=O)N(C)C)ccc2F)C1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)CCOc1ccc(NC(=O)N[C@H]2CCCC[C@@H]2O)cc1 ### Response: 4
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)C[C@H]1CSC(N[C@H]2CCCC2(C)C)=[NH+]1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a thiol group? CC(C)(C)[S@](=O)CCNC(=O)c1cccc(F)c1Cl ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc2c(Br)c(Cl)ccc2n1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a ketone group? Cc1cc(CN(C)C(=O)[C@H](C)CCc2ccccc2F)no1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(C1=C([O-])C(=O)N(CCc2ccccc2)[C@H]1c1ccc(O)cc1)c1ccncc1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(CCCCc1ccc(Br)cc1)NC1CCN(C(=O)c2ccoc2)CC1 ### Response: 5
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(nc(oc1)-c1sccc1)CNC(=O)/C=C/c1ccsc1 ### Response: O=C(/C=C/c1ccsc1)NCc1coc(-c2cccs2)n1
canonicalization
### Instruction: Canonicalize the following SMILES string. C[C@@H](C(=O)Nc1nccs1)[NH+](CCc1sccc1)C ### Response: C[C@@H](C(=O)Nc1nccs1)[NH+](C)CCc1cccs1
functional_group
### Instruction: Does the molecule contain a halide group? O=S(=O)(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(F)cc1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@H]1CC(N(C)Cc2[nH+]ccn2Cc2ccccc2)C[C@H](C)O1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a amine group? COc1cc(Br)c(C[NH2+][C@@H](C)c2ccc(F)cc2)cc1OC ### Response: No
functional_group
### Instruction: Does the molecule contain a ester group? CC[NH+](CC)CC1CCN(C(=O)c2cc3cc([N+](=O)[O-])ccc3[nH]2)CC1 ### Response: No
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)Nc1ccc(Cl)cc1 ### Response: Yes