task
stringclasses
5 values
input
stringlengths
89
339
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cccnc1-c1nc(cc(N[C@H](C)C(=O)N2CCOCC2)n1)CC ### Response: CCc1cc(N[C@H](C)C(=O)N2CCOCC2)nc(-c2ccccn2)n1
canonicalization
### Instruction: Canonicalize the following SMILES string. [O-][N+](c1cccc(C(=O)C[n+]2c3cc(C)c(cc3n(c2)Cc2ccccc2)C)c1)=O ### Response: Cc1cc2c(cc1C)[n+](CC(=O)c1cccc([N+](=O)[O-])c1)cn2Cc1ccccc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@@H](C)n1ccc(C[C@@H](N)C(C)(C)[NH+]2CCCCC2)n1 ### Response: 4
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)[C@@H]([4*])C(C)C Fragment 2: [5*]N1CCC[C@H](C)C1 ### Response: CC(C)[C@H](Sc1nc2ccccc2c(=O)n1C)C(=O)N1CCC[C@H](C)C1
functional_group
### Instruction: Does the molecule contain a ester group? O=C(c1ccco1)N1N=C2CCCCC[C@@H]2[C@]1(O)C(F)(F)F ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C([O-])c1ccccc1/C=N/n1cnnc1SCc1ccccc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]C(C)(C)C Fragment 2: [8*][C@@H](C)/N=C/C1C(=O)N([10*])C(=O)N=C1O ### Response: C[C@@H](/N=C/C1C(=O)N(C(C)(C)C)C(=O)N=C1O)c1ccccc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1nc(-c2cnn(C)c2)sc1C(=O)Oc1cc(F)cc(Br)c1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N[C@@H]([8*])CCO Fragment 2: [4*][C@H]([8*])C1CC1 ### Response: Cc1cnc([C@@H](NC(=O)N[C@H](CCO)c2ccccc2)C2CC2)s1
functional_group
### Instruction: Does the molecule contain a phenol group? Cc1ccc(NC(=O)CSCC(=O)NC2(C)Cc3ccccc3C2)cc1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(Cn1ncn(-n2cccc2)c1=S)Nc1ccc(F)cc1F ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C/C(=[NH+]\C[C@H]1CCCO1)[C@H]1C(=O)N(c2ccccc2C)C(=O)N=C1O ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1cc([16*])cn1[9*] Fragment 2: [4*]CCN[5*] ### Response: CCCn1cc(-c2ccncc2)cc1C(=O)NCC[NH+]1CCCCCC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C[C@H]1CCC[NH+]1[5*] Fragment 2: [16*]c1ccccc1 ### Response: CC(C)(C)OC(=O)NC[C@H]1CCC[NH+]1Cc1noc(-c2ccccc2)n1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1noc([14*])n1 Fragment 2: [8*]CC(C)C ### Response: CC(=O)N1CCC([NH+](C)Cc2noc(CC(C)C)n2)CC1
canonicalization
### Instruction: Canonicalize the following SMILES string. c12sccc1CN(CC2)C(CN[C@@H](C(F)(F)F)Cc1ccccc1)=O ### Response: O=C(CN[C@H](Cc1ccccc1)C(F)(F)F)N1CCc2sccc2C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN1C(=O)C(=[N+]=[N-])C(=O)c2ccccc21 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [13*][C@H]1CCCCN1S(=O)(=O)N1CCCC1 Fragment 2: [8*]C(F)(F)F ### Response: Cc1cc(C(F)(F)F)n2nc([C@H]3CCCCN3S(=O)(=O)N3CCCC3)cc2n1
functional_group
### Instruction: Does the molecule contain a aldehyde group? C[C@@H](O)C(=O)N[C@H](C)c1ccc(-c2ccc(Cl)cc2)s1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(CN1CCOCC1)OC ### Response: 2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CS(=O)(=O)c1nccc2ccccc12 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOCCO[C@@H](C)C(=O)N1CC[C@@H](C)[C@H](O)C1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a aldehyde group? CN(C)C(=O)c1cccc(NC(=O)Cc2ccc(N3CCCC3=O)cc2)c1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cn(c(n1)C)-c1ncc(cc1)NC(=O)C(=O)NC1CCCCC1 ### Response: Cc1nccn1-c1ccc(NC(=O)C(=O)NC2CCCCC2)cn1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOCc1ccc(CNC(=O)N(C)Cc2ccc(F)cc2)cc1 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOc1ccccc1/C=N/NC(=O)[C@H]1C=C(c2cccc([N+](=O)[O-])c2)N=N1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(C[C@H]1OC(=O)c2ccccc21)NC1(c2cccc(Cl)c2)CC1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(OC)c(/C=C2/SC(N3CCN(C)CC3)=NC2=O)c1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCSCC[C@H](C)NC(=O)N[C@@H](C)c1ccc(Cl)s1 ### Response: 4
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C=CCNC(=O)N[C@@H](c1ccc(F)cc1)[C@@H]1CCCO1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a carboxyl group? COc1ccc(S(=O)(=O)NC[C@H](O)c2ccc(C)o2)cc1C ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. C(=O)(c1ccc(cc1)OC)N(C[C@H]1CCC[NH+]1CC)CC(N1CCNCC1)=O ### Response: CC[NH+]1CCC[C@@H]1CN(CC(=O)N1CCNCC1)C(=O)c1ccc(OC)cc1
functional_group
### Instruction: Does the molecule contain a thiol group? O=C(Nc1ccccc1)C1CCN(C(=O)c2ccccc2SCc2nnnn2-c2ccccc2)CC1 ### Response: No
functional_group
### Instruction: Does the molecule contain a halide group? C[C@@H]1C[NH+](Cc2ccccc2C(N)=S)C[C@H]1C ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C1N(CC2CC2)[C@@H](c2cnc(-c3cccs3)s2)NC12CCCC2 ### Response: 4
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C/C(=N\NS(=O)(=O)c1ccc(Br)cc1)c1cccc(NC(=O)c2ccco2)c1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CSCC[C@H](NC(=O)c1nc(C(C)C)n[nH]1)C(=O)[O-] ### Response: 4
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]CC1([O-])CCC1 Fragment 2: [4*]Cc1ccc(F)c(C)c1 ### Response: CC/[NH+]=C(/NCc1ccc(F)c(C)c1)NCC1([O-])CCC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]1C[C@H](C)CN(C(=O)CN2CCN(CC(=O)NCc3ccccc3F)CC2)C1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+]1C[C@H]([15*])[C@@H](C)C1 Fragment 2: [4*]Cc1nc(N)ccc1Cl ### Response: COC(=O)[C@H]1C[NH+](Cc2nc(N)ccc2Cl)C[C@@H]1C
functional_group
### Instruction: Does the molecule contain a phenol group? CC[C@@H](C)NC(=O)c1cccc2c1N[C@@H](c1ccc(Cl)cc1Cl)[C@H]1CC=C[C@H]21 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC[C@H](C#N)[C@@H](O)c1ccc(C(F)(F)F)cc1 ### Response: 5
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]([NH2+]C[C@H]1CCCN(c2ncccn2)C1)c1ccc([N+](=O)[O-])cc1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOc1ccccc1CN(CC)Cc1cc(=O)n2c3c(cccc13)CCC2 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1n[nH]c(C)c1CNC(=O)c1ccc2oc(Cc3ccc(Cl)cc3)nc2c1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccccc1-c1cc(no1)CS(=O)(Cc1cc(F)c(cc1)F)=O ### Response: O=S(=O)(Cc1ccc(F)c(F)c1)Cc1cc(-c2ccccc2)on1
functional_group
### Instruction: Does the molecule contain a halide group? COC(=O)c1c(NC(=O)C(=O)NNc2ccccc2)sc2c1CCC2 ### Response: No
functional_group
### Instruction: Does the molecule contain a phenol group? Cn1c(=O)c(N2CCC[C@H](C(=O)NCCCc3ccccc3)C2)nc2ccccc21 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]Cn1c(N)nc2c(C)ccnc21 Fragment 2: [8*]Cc1cccc(C)c1 ### Response: Cc1cccc(Cn2c(N)nc3c(C)ccnc32)c1
functional_group
### Instruction: Does the molecule contain a halide group? C[C@@H]1Cc2ccccc2N1CC(=O)Nc1cc(C(F)(F)F)ccc1-n1cncn1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a ether group? c1ccc(OCc2nc(CNc3cnn(-c4ncccn4)c3)cs2)cc1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@@H](Oc1ccc(C#N)cc1)C(=O)N(Cc1ccccc1)Cc1ccccc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(O)c(C(=O)C2=C([O-])C(=O)N(CC[NH+](C)C)[C@@H]2c2ccc(Cl)cc2)cc1C ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@@H](Sc1nc(n[nH]1)/C=C/c1sccc1)(C)C(=O)N1CCOCC1 ### Response: C[C@@H](Sc1nc(/C=C/c2cccs2)n[nH]1)C(=O)N1CCOCC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[NH+]1CCN(c2ccc(CNC(=O)NCc3ccc(C(N)=O)o3)cn2)CC1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C=CCNC(=O)[C@H](C)SCc1ccc(-n2cccn2)cc1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCc1noc(CC)c1CC(=O)N1CC[C@@H]([N+]2=CCCC2)C1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. C1C=C(CCC1)CCNC(=O)NC(=O)COc1ccc(-c2ocnn2)cc1 ### Response: O=C(COc1ccc(-c2nnco2)cc1)NC(=O)NCCC1=CCCCC1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(=O)(N1CCN(CC1)[C@@H](C(OC)=O)c1ccccc1)N1CCOCC1 ### Response: COC(=O)[C@@H](c1ccccc1)N1CCN(C(=O)N2CCOCC2)CC1
functional_group
### Instruction: Does the molecule contain a phenol group? CC(C)NS(=O)(=O)c1ccc(NC(=O)CCC2CCCC2)cc1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[NH2+][C@H](c1cccc(C)c1C)[C@@H]1CSCCS1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCN(CC(=O)NC)C(=O)[C@H]1C[C@@H]1c1ccc(C(C)C)cc1 ### Response: 0
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccccc1N([5*])C Fragment 2: [5*]N(C)c1ccccc1[16*] ### Response: CN(Cc1ccccc1)c1ccccc1NC(=O)N1CC[C@@H]([NH+]2CCCC2)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCCN1CCO[C@H](c2nc(CC(=O)[O-])cs2)C1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(N2CCCC2)ccc1NC(=O)CSc1ccc(S(=O)(=O)N2CCCCC2)cn1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CSC1=NS[C@@H](NC(=O)c2ncn[nH]2)N1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOC(=O)N1CCN(C(=O)CN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)CC1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a halide group? Cc1ccc(-c2csc3nc(Cn4cc(C(F)(F)F)ccc4=O)[nH]c(=O)c23)s1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CCOCC1 Fragment 2: [5*]Nc1cc(S([12*])(=O)=O)ccc1OC ### Response: COc1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)/C=C/c1ccc(F)c(Cl)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(C)ccc(c1)N1C([C@@H](Nc2ccc(nc2)[N+](=O)[O-])CC1)=O ### Response: Cc1ccc(N2CC[C@H](Nc3ccc([N+](=O)[O-])nc3)C2=O)cc1
functional_group
### Instruction: Does the molecule contain a hydroxyl group? Cc1ccc(-c2nnc([S-])n2CC(=O)NC2CCC(C)CC2)cc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C1=C(C)Nc2nnnn2[C@H]1c1ccc(O)c([16*])c1 Fragment 2: [5*]Nc1ccccc1 ### Response: CCOc1cc([C@H]2C(C(=O)Nc3ccccc3)=C(C)Nc3nnnn32)ccc1O
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(Nc1ccc(-c2nc3ncccc3o2)cc1)c1ccc([N+](=O)[O-])o1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(CSCC(F)(F)F)N1CCN(c2ccc(Cl)cn2)CC1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [6*]C(C)=O Fragment 2: [1*]C(=O)[C@H]([4*])C ### Response: CC(=O)c1cccc(NC(=O)[C@@H](C)Nc2ccc3c(c2)OC(F)(F)O3)c1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Nc1nc(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1I ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. N(c1ccc2nc(sc2c1)C)C(=O)N(C)CCOc1ccccc1 ### Response: Cc1nc2ccc(NC(=O)N(C)CCOc3ccccc3)cc2s1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(ccc(c1)COC([C@@H]1CCCO1)=O)-c1ccccc1C#N ### Response: N#Cc1ccccc1-c1ccc(COC(=O)[C@@H]2CCCO2)cc1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? C=CCOC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1I ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCNc1nc2c(-c3cccc(Cl)c3)nnn2c2ccccc12 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1nc(N2CCC[C@H](C(=O)NCC3CC3)C2)c2cc[nH]c2n1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1ccoc1 Fragment 2: [1*]C(=O)C1CC[NH+]([5*])CC1 ### Response: C[C@@H]1CCCN(C(=O)C2CC[NH+](Cc3ccoc3)CC2)C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [13*][C@@H]1Oc2ccc(Cl)cc2C2=Nc3ncnn3[C@@H](c3cccs3)[C@@H]21 Fragment 2: [16*]c1ccc(OC)c(OC)c1 ### Response: COc1ccc([C@@H]2Oc3ccc(Cl)cc3C3=Nc4ncnn4[C@@H](c4cccs4)[C@@H]32)cc1OC
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CCCC1(CC(=O)N1CCO[C@H](C1)c1cccc(c1)OC(F)F)O ### Response: O=C(CC1(O)CCCC1)N1CCO[C@@H](c2cccc(OC(F)F)c2)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1cc(OC)nc(C2CCN(C(=O)CCC(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)n1 ### Response: 4
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(ccc(cc1)C(=O)c1ccccc1)C(=O)N1C[C@H](C)C[C@@H](C)C1 ### Response: C[C@@H]1C[C@@H](C)CN(C(=O)c2ccc(C(=O)c3ccccc3)cc2)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)NC(=O)C[C@H](C[NH3+])[NH+]1CCC(C)(C)CC1 ### Response: 4
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? N#C[C@H]1C(=N)C(C#N)(C#N)[C@@H](c2ccc(F)cc2)[C@H]2CSCC=C12 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C[C@H]1CCCO1 Fragment 2: [5*][NH+]1CCC([15*])CC1 ### Response: O=C(c1ccccc1)C1CC[NH+](C[C@H]2CCCO2)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*][C@H](C)C(N)=O Fragment 2: [5*]N1CCN([5*])CC1 ### Response: COc1ccc(Br)c(C(=O)N2CCN([C@H](C)C(N)=O)CC2)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(nccnc1)[C@H](C)[NH2+][C@@H](CO)c1ccc(cc1)Cl ### Response: C[C@H]([NH2+][C@@H](CO)c1ccc(Cl)cc1)c1cnccn1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2[13*] Fragment 2: [1*]C(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2C[8*] ### Response: CN(C)C(=O)[C@H]1C[NH+]2CC[C@H]1C[C@@H]2Cn1cc(C2(O)CCCCC2)nn1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C([O-])Cc1ccc(S(=O)(=O)CC[NH+]2CCCC2)cc1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCOc1cccc(CNC(=O)[C@H]2CCO[C@H]2C)c1OC(F)F ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [7*]Cc1ccc(F)cc1 Fragment 2: [3*]OC[C@@H]1CCCN([5*])C1 ### Response: O=C(C/C=C/c1ccc(F)cc1)N1CCC[C@@H](COc2ccccc2)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC1CCN(C(=O)c2sc3ncccc3c2N)CC1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1ccc(Oc2ccc(NC(=O)C(=O)NCc3ccnn3C)cn2)cc1C ### Response: 1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CCC[NH2+][C@@H](Cc1nc2ccccc2n1C)C1CCCC1 ### Response: Yes