task
stringclasses
5 values
input
stringlengths
89
339
canonicalization
### Instruction: Canonicalize the following SMILES string. O[C@@]1(C(F)(F)F)N(C(=O)Cc2ccc(cc2)[N+](=O)[O-])N=C2CCCC[C@@H]21 ### Response: O=C(Cc1ccc([N+](=O)[O-])cc1)N1N=C2CCCC[C@@H]2[C@]1(O)C(F)(F)F
functional_group
### Instruction: Does the molecule contain a amide group? COC(=O)c1cccc(C(=O)N2CCC[C@@H]([NH+]3CCN(c4ccccc4OC)CC3)C2)c1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a phenol group? COc1cc(NC(=O)COc2ccc([N+](=O)[O-])cc2)c(OC)cc1Br ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)CC[4*] Fragment 2: [3*]O[C@@H]1CC[C@@H](S(C)(=O)=O)C1 ### Response: CS(=O)(=O)[C@@H]1CC[C@@H](OC(=O)CCSc2ccccc2F)C1
functional_group
### Instruction: Does the molecule contain a nitro group? Cc1cc(CN2CCN(S(=O)(=O)c3cccc(-n4cnnn4)c3)CC2)no1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Nc1nccc(N2CCC[C@@](Cc3ccc(F)cc3F)(C(=O)[O-])C2)n1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. OC1C(=O)N([C@@H](c2ccc(cc2)N(C)C)C=1C(c1ccco1)=O)C[C@H]1OCCC1 ### Response: CN(C)c1ccc([C@H]2C(C(=O)c3ccco3)=C(O)C(=O)N2C[C@@H]2CCCO2)cc1
functional_group
### Instruction: Does the molecule contain a amine group? Cc1ccc([C@@H](C)NC2=[NH+]CCC2)cc1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amine group? COc1cccc(NC(=O)[C@H](c2ccccc2)[NH+]2CC[C@@H](C)[C@@H](O)C2)c1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCC(C)C)c1ccc(Cl)cc12 Fragment 2: [1*]C(C)=O ### Response: CC(=O)NC1=NN(C(C)=O)[C@]2(S1)C(=O)N(CCC(C)C)c1ccc(Cl)cc12
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COC(=O)[C@@H]1CN(C(=O)c2ccc(Br)s2)C[C@H]1C ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NC[C@@H](C)C#N Fragment 2: [5*]Nc1ccc([16*])c(F)c1 ### Response: C[C@@H](C#N)CNC(=O)C(=O)Nc1ccc(N2CCCC2)c(F)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1nc2n(c1C(NCCCNC(=O)c1cc(ccc1)F)=O)cc(C)cc2 ### Response: Cc1ccc2ncc(C(=O)NCCCNC(=O)c3cccc(F)c3)n2c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(-c2nn(C[NH+]3CCc4cc(OC)c(OC)cc4C3)c(=S)[nH]2)cc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OC(F)F Fragment 2: [1*]C(=O)N[5*] ### Response: COc1ccc(NC(=O)NCc2cn3c(C)cccc3[nH+]2)cc1OC(F)F
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? COc1ccc([C@H](CNC(=O)N[C@H]2CC[C@@H]([NH+](C)C)C2)N2CCOCC2)cc1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. n1c(cccc1)-c1c(c([S-])ccc1C(C)=O)[N+]([O-])=O ### Response: CC(=O)c1ccc([S-])c([N+](=O)[O-])c1-c1ccccn1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc(OCC(=O)O[C@H](C)[C@H]2CCOC2)c(C)c1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? c1cn2c(CN3CC[C@H](C[NH+]4CCCCC4)C3)cnc2cn1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a nitro group? CC(=O)Nc1ccc(C(=O)N[C@@H](C)[C@H](C)N2CCOCC2)cc1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. CN(S(=O)(=O)c1ccc(cc1)OCC)CC(N(C)C)=O ### Response: CCOc1ccc(S(=O)(=O)N(C)CC(=O)N(C)C)cc1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1ccc(-c2cnc(CCC(=O)O[C@H](C)c3nc4sc(C)c(C)c4c(=O)[nH]3)o2)cc1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1[nH]c2c(F)cc(F)cc2c1CCNC(=O)[C@H]1NCCc2[nH]c[nH+]c21 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1nn(Cc2ccc(Cl)c(Cl)c2)c(C)c1NC(=O)c1cc(-c2ccco2)on1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccc(C)cc1 Fragment 2: [1*]C(=O)C1CCN([5*])CC1 ### Response: Cc1ccc(C(=O)Nc2ccc(C(=O)N3CCC(C(=O)NC4CCCCC4)CC3)cc2)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [13*][C@@H]1C[NH2+]CCO1 Fragment 2: [1*]C(=O)C[8*] ### Response: O=C(C[C@@H]1C[NH2+]CCO1)NCc1ccc(F)cc1F
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCC[NH+]1CCC(NC(=O)[C@@H](C)Sc2ccccc2Cl)CC1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(Nc1nccs1)[C@H]1CCCN(C(=O)c2ccccc2F)C1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a amide group? Cc1nc(N2CCC[C@H](C(=O)NCC3CC3)C2)c2cc[nH]c2n1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cn1ncc(CNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1N ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [12*]S(C)(=O)=O Fragment 2: [5*]NS(C)(=O)=O ### Response: CC[S@](=O)[C@H]1CCCC[C@@H]1NS(C)(=O)=O
functional_group
### Instruction: Does the molecule contain a amide group? CC(C)(C)c1ncc(C(=O)NC2CCN(C(=O)c3ccncc3)CC2)s1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc([N+](=O)[O-])cc1NC(=S)NC(C)C ### Response: 3
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? O=C(Nc1ccccc1C(=O)NCc1ccccc1)c1cnc2ccccc2n1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(C(=O)[O-])c([N+](=O)[O-])cc1[N+](=O)[O-] ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OCC(=O)NNC([6*])=O Fragment 2: [4*]CC(=O)NNC([6*])=O ### Response: Cc1cc(C(=O)NNC(=O)COc2ccc(Cl)c(C)c2)c(C)o1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(CN/C([O-])=N/S(c2ccc(cc2)C)(=O)=O)ccc2c(OCO2)c1 ### Response: Cc1ccc(S(=O)(=O)/N=C(\[O-])NCc2ccc3c(c2)OCO3)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(c(F)cc(c1)C)[C@@H](c1ccc(Br)o1)[NH2+]CC ### Response: CC[NH2+][C@H](c1ccc(Br)o1)c1ccc(C)cc1F
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(cccc(c1)Cl)OCCOc1ccc(C#N)cc1OC ### Response: COc1cc(C#N)ccc1OCCOc1cccc(Cl)c1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[C@](C)(NC(=O)/C=C/c1ccco1)C(=O)[O-] ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCCCc1cc(NC(=O)c2ccc3c(c2)OCCO3)[nH]n1 ### Response: 4
functional_group
### Instruction: Does the molecule contain a amide group? O=C(C1CCCCC1)N1CCCC[C@@H]1c1nc([O-])c2c(n1)C[NH+](C1CCCCC1)CC2 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CS(=O)(=O)NC1CCC([NH2+][C@H]2CCCc3ccccc32)CC1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a amine group? O=C(c1cc2c(F)cccc2[nH]1)N(C[C@@H]1CCCO1)c1ccncc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [9*]n1c([14*])nc2ccccc2c1=O Fragment 2: [9*]n1c(S[11*])nc2ccccc2c1=O ### Response: COc1ccc(-n2c(SCC[NH+]3CCCCC3)nc3ccccc3c2=O)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)(O)CNC(=O)c1cc2cccc(F)c2o1 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [15*][C@@H]1CC[C@H](C)C[C@H]1[15*] Fragment 2: [3*]O[C@@H]1C[C@@H](C)CC[C@H]1[15*] ### Response: CC(C)[C@@H]1CC[C@H](C)C[C@H]1OCC(=O)Cl
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*][C@@H](C)c1ccc(C)c(F)c1 Fragment 2: [3*]OC1CCCC1 ### Response: Cc1ccc([C@H](C)[NH2+]C[C@H](O)COC2CCCC2)cc1F
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[NH+](C)C1(CNC(=O)C2CCN(C(=O)c3ccc(F)cc3)CC2)CCCCCC1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [15*]C1CC1 Fragment 2: [12*]S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ### Response: CN(C1CC1)S(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
canonicalization
### Instruction: Canonicalize the following SMILES string. CCOc1ccccc1[C@@H]1[C@H]2[C@@H](C=CC2)c2c(ccc(C(NC[C@H]3CCCO3)=O)c2)N1 ### Response: CCOc1ccccc1[C@H]1Nc2ccc(C(=O)NC[C@H]3CCCO3)cc2[C@@H]2C=CC[C@@H]12
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCc1sccc1CC Fragment 2: [1*]C(=O)CC[8*] ### Response: CCc1ccsc1CNC(=O)CCc1ccc(OC)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(C)n(-c2ccc(C(=O)N[C@@H](CO)c3ccco3)cc2F)n1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [6*]C(=O)NC Fragment 2: [3*]OC(C)C ### Response: CNC(=O)c1ccc(C[NH2+][C@H](C)c2cccc(OC(C)C)c2)cc1
functional_group
### Instruction: Does the molecule contain a amide group? C[C@@]1([C@H](O)c2ccccc2F)CCCO1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*][C@H](C)CS(=O)(=O)CC Fragment 2: [5*][NH2+]C1CCN([5*])CC1 ### Response: CCS(=O)(=O)C[C@@H](C)[NH2+]C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
canonicalization
### Instruction: Canonicalize the following SMILES string. C([C@@H]1C[C@@H]1c1ccccc1)(NC1(C)Cc2c(C1)cccc2)=O ### Response: CC1(NC(=O)[C@@H]2C[C@@H]2c2ccccc2)Cc2ccccc2C1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4onc(C)c34)C2)cc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccnn1[9*] Fragment 2: [5*][NH+]1CCCC[C@@H]1[13*] ### Response: CC(C)n1nccc1NC(=O)C[NH+]1CCCC[C@@H]1Cn1cccn1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[NH+](Cc1ccncc1)[C@H]1CCCN(C(=O)C2CCC(O)CC2)C1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@@H]1CCC[C@H](C)N1C(=O)[C@H]1C[C@H]1c1ccccc1Cl ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. O1CCN(S(N2CCCCC2)(=O)=O)C[C@@H]1CC(=O)[O-] ### Response: O=C([O-])C[C@H]1CN(S(=O)(=O)N2CCCCC2)CCO1
functional_group
### Instruction: Does the molecule contain a nitro group? CC1=C(C(=O)OC(C)C)[C@@H](c2ccc(C)s2)NC(=O)N1C ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1CCC[C@@]([C@H](O)CCCS(C)(=O)=O)([NH+](C)C)C1 ### Response: 4
functional_group
### Instruction: Does the molecule contain a nitro group? O=C(CN(Cc1ccccc1)C(=O)Cn1nnc2ccccc21)Nc1ccc2c(c1)OCO2 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COC(=O)C[C@H](C)NC(=O)[C@H]1CCC[C@H](C(F)(F)F)C1 ### Response: 0
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1cccs1 Fragment 2: [14*]c1cc(SC)c(C#N)c(=O)o1 ### Response: CSc1cc(-c2cccs2)oc(=O)c1C#N
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OCC Fragment 2: [3*]Oc1ccc2cc([16*])c(=O)oc2c1 ### Response: CCOC(=O)COc1ccc2cc(-c3ccccn3)c(=O)oc2c1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(N1CC[C@@H](Sc2c1cccc2)C)(CSc1nnc(-c2ccoc2C)n1N)=O ### Response: Cc1occc1-c1nnc(SCC(=O)N2CC[C@H](C)Sc3ccccc32)n1N
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(ccccc1)[C@@H]1Cc2[nH]c(=O)c(cc2C(C1)=O)C(=O)Nc1c(OCC)cccc1 ### Response: CCOc1ccccc1NC(=O)c1cc2c([nH]c1=O)C[C@@H](c1ccccc1)CC2=O
functional_group
### Instruction: Does the molecule contain a amide group? CC[C@H](C(=O)Nc1ccc(Cl)c(Cl)c1)n1c(N)nnc1SCc1ccccc1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(CNS(=O)(=O)c1ccccc1)N1CCC[C@@H](c2nnc(-c3ccccc3)o2)C1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. C(c1cc(ccc1)N(C(C)C)C([C@H](C)c1ccsc1)=O)#N ### Response: CC(C)N(C(=O)[C@H](C)c1ccsc1)c1cccc(C#N)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]C(F)(F)F Fragment 2: [4*]Cc1ccccc1 ### Response: O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NCc2ccccc2)nc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C=C(CC)C[C@@H](Cc1ccccc1Br)C(=O)[O-] ### Response: 6
functional_group
### Instruction: Does the molecule contain a sulfonyl group? O=S(=O)(NCc1ccccc1)N[C@@H]1CCc2cccnc21 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)Cc1ccc(Cl)nc1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cnc(NC(=O)Cc2csc(NC(=O)c3ccc4c(c3)OCO4)n2)s1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCc1cc(C(N)=O)c(NC(=O)c2ccnn2C)s1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a amide group? O=C(N[C@@H]1C[C@H]2CCCc3cccc1c32)N1CC[NH+](C2CC2)CC1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C(c1ccc(cc1)NC(=O)[C@H]1C[NH+](CCC1)C)C[NH+]1CCSCC1 ### Response: C[NH+]1CCC[C@@H](C(=O)Nc2ccc(CC[NH+]3CCSCC3)cc2)C1
functional_group
### Instruction: Does the molecule contain a thiol group? COCc1cc([N+](=O)[O-])ccc1NC[C@](C)(O)c1cc(C)oc1C ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1noc(CN2CCN(C(=O)c3cnn(-c4ccncc4)c3C)CC2)n1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. O1c2cccc(c2OCC1)C[NH+](C)CC([O-])=O ### Response: C[NH+](CC(=O)[O-])Cc1cccc2c1OCCO2
canonicalization
### Instruction: Canonicalize the following SMILES string. N(C(=O)N1[C@@H](c2ccccc2Cl)CCC1)Cc1cc(NC(=O)C)ccc1 ### Response: CC(=O)Nc1cccc(CNC(=O)N2CCC[C@@H]2c2ccccc2Cl)c1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CO[C@H](CNC(=O)c1ccoc1C)c1ccc(F)cc1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccccc1[C@@H](NC(CSc1[nH]ncn1)=O)CCC ### Response: CCC[C@H](NC(=O)CSc1ncn[nH]1)c1ccccc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(C)c(O)c(NC(=O)[C@@H]([NH3+])Cc2ccccc2)c1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOc1ccc(C(=O)Nc2cccc(NC(=O)C3CC3)c2C)cc1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC(CC)(CO)NC(=O)N1CCC[C@H](C)C1 ### Response: 5
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Nc1c(C(=O)NC[C@H]2CCCO2)c2nc3ccccc3nc2n1-c1cccc(F)c1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1nnsc1S(C)(=O)=O Fragment 2: [5*]N1CCC([15*])CC1 ### Response: CS(=O)(=O)c1snnc1C1CCN(C(=O)c2ccco2)CC1
functional_group
### Instruction: Does the molecule contain a carboxyl group? [N-]=[N+]=NC[C@H]1C[NH+]=C(N)N1c1cccc(F)c1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOC(=O)NCC[C@H](O)c1cccc2ccccc12 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1scc(c1[C@H]([NH2+]C)c1c(cc(cc1)OC)Br)C ### Response: C[NH2+][C@@H](c1cscc1C)c1ccc(OC)cc1Br
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(Nc1cnc2ccccc2c1)c1sccc1-c1ccc(F)cc1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(NCc1ccc2c(c1)OCO2)N1CCC(n2cccc2)CC1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CN(C[C@@H]1CC[NH+](C)C1)C(=O)NCc1ccnc(OCC(F)F)c1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COCCCn1cnnc1[C@H](C)Nc1nc(C)nc2c1cnn2C ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCN/C([S-])=[NH+]\S(=O)(=O)c1ccc(Cl)cc1 ### Response: 0