task
stringclasses
5 values
input
stringlengths
89
339
canonicalization
### Instruction: Canonicalize the following SMILES string. N1C(=O)CC[C@@]2(CN(c3nc(OC)nc(c3)OC)CC[NH+]2C)CC1 ### Response: COc1cc(N2CC[NH+](C)[C@@]3(CCNC(=O)CC3)C2)nc(OC)n1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cn(C[C@@H](C[NH2+][C@@H](C)Cn2cc(C)cn2)O)nc1 ### Response: Cc1cnn(C[C@H](C)[NH2+]C[C@@H](O)Cn2cccn2)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CCCN(C1=O)c1ccc(cc1OC)NC(Nc1c(C(F)(F)F)cccc1)=O ### Response: COc1cc(NC(=O)Nc2ccccc2C(F)(F)F)ccc1N1CCCCC1=O
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(Cc1cn2ccccc2n1)NCc1ccccc1Cn1ccnc1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CN1CCC[C@@]2(CC[NH+](Cc3ccc4c(c3)Cc3ccccc3-4)C2)C1=O ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(cnc(F)cc1)C(=O)N1CCC[C@@H](NC(CC)=O)C1 ### Response: CCC(=O)N[C@@H]1CCCN(C(=O)c2ccc(F)nc2)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@@H]1CCC[NH+]1C1CCN(Cc2ccc(F)c(Cl)c2)CC1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C1C(C(N)=O)CCN(c2nc(ccn2)N2CC[C@H](C2)O)C1 ### Response: NC(=O)C1CCN(c2nccc(N3CC[C@@H](O)C3)n2)CC1
canonicalization
### Instruction: Canonicalize the following SMILES string. CC(C)C[C@@H]([NH+]1CCCC1)CNc1nccn(c1=O)CC ### Response: CCn1ccnc(NC[C@@H](CC(C)C)[NH+]2CCCC2)c1=O
canonicalization
### Instruction: Canonicalize the following SMILES string. C[C@H]1CN(C[C@@H](C)O1)c1ccnc(n1)C(C)(C)C ### Response: C[C@@H]1CN(c2ccnc(C(C)(C)C)n2)C[C@H](C)O1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1c2c(cc3c1oc(=O)c1ccccc13)CN(C1CC(C)(C)[NH2+]C(C)(C)C1)CO2 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@H]1([C@@H](C)CN(C1)c1ccc2c(ccc(c2)C#N)n1)C ### Response: C[C@H]1CN(c2ccc3cc(C#N)ccc3n2)C[C@@H]1C
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? Cc1cc(NC(=O)c2noc3c2CCc2ccccc2-3)n(-c2ccccc2)n1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COCCOC(=O)c1sc2nc(-c3oc4ccccc4c3C)[nH]c(=O)c2c1C ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+]1CC(=O)N([10*])[C@@H]2CS(=O)(=O)C[C@@H]21 Fragment 2: [16*]c1ccc(CC)cc1 ### Response: CCc1ccc(N2C(=O)C[NH+]([C@@H](C)c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CN(C[C@H](O)c1c(F)cccc1F)c1ccccc1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. CC(CC(N1CC[C@H]2CC(N(CCNC(C)=O)CC[C@H]2C1)=O)=O)(C)C ### Response: CC(=O)NCCN1CC[C@H]2CN(C(=O)CC(C)(C)C)CC[C@H]2CC1=O
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H](Nc1ccccc1S(C)(=O)=O)c1cc(F)ccc1O ### Response: 2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CC(C)(CNC(=O)CC[C@H]([NH3+])c1ccccc1)S(C)(=O)=O ### Response: Yes
functional_group
### Instruction: Does the molecule contain a hydroxyl group? O[C@H](C1CC[NH+](Cc2c(Cl)nc3ccccn23)CC1)C(F)(F)F ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(N2C[C@H](C(=O)N[C@@H](C)C(=O)NC3CCCC3)CC2=O)cc1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a amide group? COc1ccc(-c2cc(C(=O)NC[C@@H]3CCOC3)c3ccccc3n2)cc1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COCc1ccc([C@H](O)c2sccc2C)cc1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC[C@H]1C(=O)N[C@@](C)(CC)C(=O)N1Cc1nc(C)cs1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(Nc1ccc(F)cc1F)c1ccc(N2CCCCS2(=O)=O)cc1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)[C@H](c1ccccc1)N1C(=O)/C(=C\c2ccc(C(C)C)cc2)SC1=S ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCN(CC)S(=O)(=O)c1ccc([C@@H](C)NC(=O)C=C2CCCCC2)cc1 ### Response: 0
functional_group
### Instruction: Does the molecule contain a hydroxyl group? COCC[C@](C)(O)C1(C[NH3+])CCC(C)(C)CC1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@H]1CCCC[C@@H]1CNC(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@@H](CO)NC(=O)N[C@H]1CC(=O)N(c2ccc(OC)c(OC)c2)C1 ### Response: 4
functional_group
### Instruction: Does the molecule contain a amine group? O=C(Nc1nc[nH]n1)c1ccccc1-c1ccc(C(F)(F)F)cc1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccsc1[C@@H]1CC(=O)N(c2sc3c(c2C#N)CCCCC3)C2=C1C(=O)CCC2 ### Response: 1
functional_group
### Instruction: Does the molecule contain a carboxyl group? Cc1cc(N2CCN(c3ccc(F)cc3)CC2)n2ncnc2n1 ### Response: No
functional_group
### Instruction: Does the molecule contain a amide group? CCCCS(=O)(=O)[N-]c1ccc(NC(=O)[C@H]2CCC[NH+](C)C2)cc1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a thiol group? CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C1CCS(=O)(=O)CC1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]Oc1ccc(C)cc1 Fragment 2: [16*]c1ccc(C)cc1 ### Response: Cc1ccc(OC[C@H](O)Cn2cnc3ccc(Br)cc3c2=O)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]Oc1cccc(Cl)c1 Fragment 2: [1*]C(=O)[C@H](C)O[3*] ### Response: C[C@H](Oc1cccc(Cl)c1)C(=O)Nc1ccc2ccccc2c1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccc(CC(NN2C(=S)S/C(=C\C3=c4c(cccc4)=[NH+]C3)C2=O)=O)cc1 ### Response: O=C(Cc1ccccc1)NN1C(=O)/C(=C/C2=c3ccccc3=[NH+]C2)SC1=S
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccccc1S(=O)(=O)C(C)C Fragment 2: [1*]C(=O)N([5*])C ### Response: CSC[C@@H](C)N(C)C(=O)Nc1ccccc1S(=O)(=O)C(C)C
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC1=C(C(=O)N[C@@H](C)c2cccc(OC(C)C)c2)C(=O)OC1(C)C ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C1CCC(=O)N1CCNc1c(F)cc([N+](=O)[O-])cc1Br ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CCN(C(=O)[C@@H]3C[C@H]3C)CC1)N2 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(c1cc(C[NH3+])ccn1)C1CCCC1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(NC(=O)CCc2csc(NC(=O)c3ccccc3)n2)cc1Cl ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(=O)Nc1ccc(-c2nc3cc(C)ccc3[nH]2)cc1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCc1cc2c3c([nH]c2cc1S(=O)(=O)NC[C@@H]1[NH+]=c2ccc(C)cc2=[NH+]1)CCCC3=O ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCC(CC)N(C)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]1CN(C(=O)C2CCCC2)CCO1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[NH+]1CC[C@@H](N(C)C(=O)COc2ccc(Cl)c(Cl)c2)[C@H](C)C1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a phenol group? COCCCOc1cc(C)ccc1CNC(=O)N1CCCC1(C)C ### Response: No
functional_group
### Instruction: Does the molecule contain a sulfonyl group? C[C@H]([NH2+]C[C@H](O)C1CCOCC1)c1ccc(F)cc1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(NNc1cccc(Cl)c1)[C@H]1CCC[C@H](C(F)(F)F)C1 ### Response: 0
functional_group
### Instruction: Does the molecule contain a ether group? C[C@H](Cc1ccsc1)NC(=O)[C@H]1C=C[C@@H]([NH3+])C1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCN(C(=O)c1cccnc1)[C@H]1CC[NH+]([C@@H](C)c2ccccc2)C1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(C)n(C2CC2)c(C)cc1C(N(Cc1c(ccc(OC)c1)OC)C1CC1)=O ### Response: COc1ccc(OC)c(CN(C(=O)c2cc(C)n(C3CC3)c2C)C2CC2)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCCCN(CC(N)=O)C(=O)C1CCN(C(=O)c2ccoc2)CC1 ### Response: 4
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOC(=O)[C@@]1(CC)O[C@]12CC[C@H](C)C2 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(CSCc1cccc(Cl)c1)/N=C1/NCCS1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [12*]S(=O)(=O)c1ccc([16*])cc1 Fragment 2: [3*]Oc1ccc(S(=O)(=O)N[5*])cc1 ### Response: Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)cc1
functional_group
### Instruction: Does the molecule contain a halide group? CC(=O)Nc1ccc(-c2nnc(-c3ccccc3C)o2)cc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]CCO Fragment 2: [16*]c1ccccc1 ### Response: O=C(CCCc1ncc(-c2ccccc2)o1)N1CCN(CCO)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]CC=C Fragment 2: [7*]Cc1ccccc1[N+](=O)[O-] ### Response: C=CCN1C(=O)S/C(=C/c2ccccc2[N+](=O)[O-])C1=O
functional_group
### Instruction: Does the molecule contain a sulfonyl group? C[C@@H]1[C@@H](C)S(=O)(=O)CCN1C(=O)NCC(C)(C)c1cccs1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(=O)N1CCN(C(=O)c2ccc(Oc3cccc(Br)c3)nc2)CC1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(OC)c2sc(N3CCN(C(=O)c4cc(Cl)cc(Cl)c4)CC3)nc12 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C[4*] Fragment 2: [5*]N1CCN([5*])CC1 ### Response: O=C(CN1CCN(C(=O)CC(F)(F)F)CC1)N1CCCC1
canonicalization
### Instruction: Canonicalize the following SMILES string. C([NH+](Cc1ccc(-c2[nH]c(cc(-c3ncccc3)n2)=O)cc1)C)c1nccnc1 ### Response: C[NH+](Cc1ccc(-c2nc(-c3ccccn3)cc(=O)[nH]2)cc1)Cc1cnccn1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOc1cc(/C=C2\S/C(=N/c3ccc(OC)cc3)NC2=O)cc([N+](=O)[O-])c1O ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccc(Cl)c(Cl)c1 Fragment 2: [1*]C(=O)N[5*] ### Response: NC(=O)CCNC(=O)Nc1ccc(Cl)c(Cl)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)[C@H]1CCCN([5*])C1 Fragment 2: [1*]C(=O)CC ### Response: CCC(=O)N1CCC[C@H](C(=O)N2CCc3c(F)ccc(F)c3C2)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(c1cn(Cc2ccc(F)cc2)nc1OCc1ccc(F)cc1)N1CCCC1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]C(C)(C)C Fragment 2: [5*][NH+]1CCCC[C@@H]1C ### Response: C[C@H]1CCCC[NH+]1C[C@@H](O)COc1ccc(C(C)(C)C)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. n1c(-c2cccs2)csc1NC([C@@H]1N(CCC1)C(C1CC1)=O)=O ### Response: O=C(Nc1nc(-c2cccs2)cs1)[C@H]1CCCN1C(=O)C1CC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(Cc1cn2ccsc2n1)Nc1nc2ccc(Cl)cc2s1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCc1ccc(OCC(=O)Nc2ccc(Cl)cc2Cl)cc1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a halide group? N#Cc1ccccc1NC(=O)C(=O)NC[C@@H](c1ccc(F)cc1)N1CCOCC1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(/C=C2/Oc3c(C2=O)ccc(OCC(Nc2c(OC)ccc(c2)C)=O)c3)cccc(OC)c1 ### Response: COc1cccc(/C=C2/Oc3cc(OCC(=O)Nc4cc(C)ccc4OC)ccc3C2=O)c1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1cc(=O)nc2c3ccccc3n([C@@H](C)C(=O)Nc3c(F)c(F)cc(F)c3F)n12 ### Response: 3
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? O=C(Cn1c2ccccc2c(=O)c2ccccc21)NCCC(=O)Nc1ccncc1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H](NC(=O)Nc1cccc(NC(=O)C2CC2)c1)c1ccc(Cl)cc1Cl ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCOc1ccc(C(=O)CSc2nnc3c(=O)n(-c4cc(C)cc(C)c4)ccn23)cc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(NCCCn1nc(C(F)(F)F)cc1C1CC1)Nc1ccc(F)cc1 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccc(F)cc1 Fragment 2: [1*]C(=O)[C@H]1CCCN([5*])C1 ### Response: C[C@@H](c1ccc(F)cc1)N(C)C(=O)[C@H]1CCCN(c2ccc(Cl)nn2)C1
functional_group
### Instruction: Does the molecule contain a halide group? [NH3+][C@H](Cc1c(F)cccc1F)[C@H]1CCCOC1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[NH2+]C[C@H]1CCCC[NH+]1[C@H](C)c1cc(F)ccc1O ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H](C(=O)NCc1ccc(CN2CCOCC2)cc1)[NH+]1CCC[C@@H]1c1ccsc1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a amine group? Cc1c(OCc2ccccc2)ccc2cc[nH]c12 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(scc1)C(=O)N1CCC(NC(=O)c2cccnc2)CC1 ### Response: O=C(NC1CCN(C(=O)c2cccs2)CC1)c1cccnc1
functional_group
### Instruction: Does the molecule contain a ether group? O=C(NCC1CCN(C(=O)COc2ccccc2)CC1)c1c(F)cccc1F ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)CCO[3*] Fragment 2: [1*]C(=O)CC[4*] ### Response: O=C(CCOc1ccc(F)cc1)N1CCC[C@@H]1Cn1cccn1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(CN1c2cccc3cccc(c23)S1(=O)=O)N1N=C(c2ccco2)C[C@@H]1c1cccs1 ### Response: 4
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc(C(OC)=O)ccc1/N=C1/N(C(=O)[C@H](CC(=O)Nc2ccc(Br)cc2)S1)C ### Response: COC(=O)c1ccc(/N=C2\S[C@@H](CC(=O)Nc3ccc(Br)cc3)C(=O)N2C)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C([C@H]1COc2ccc(F)cc2C1)N1CCC[C@@H]1c1ccc(F)cc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccc([16*])cc1 Fragment 2: [4*][C@H]([8*])CN[5*] ### Response: COC(=O)c1ccc(C(=O)NC[C@@H](c2ccc(F)cc2)N2CCOCC2)cc1
functional_group
### Instruction: Does the molecule contain a amine group? C/[NH+]=C(/NCc1ccnn1C)NCC(C)(C)[NH+]1CCC[C@H](C)C1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(C(=O)[O-])nccc1-n1ccnc1 ### Response: O=C([O-])c1cc(-n2ccnc2)ccn1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOC(=O)[C@]1(Cc2cccc(Cl)c2)CCCN(C(=O)c2ccnn2C)C1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOC(=O)N[C@H]1CCCN(CC(=O)NC2(c3ccccc3)CCC2)C1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCN[C@@]1(C#N)CCC[C@H](SCc2ccccc2C)C1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a nitrile group? COc1ccc([C@H](O)CN[C@@H](C)c2ccc(F)cc2Cl)cc1OC ### Response: No