task
stringclasses
5 values
input
stringlengths
89
339
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C(Nn1c(=O)c2c(n3nc(nc3nc2)CC)cc1)c1cc2c(cc1)OCCO2 ### Response: CCc1nc2ncc3c(=O)n(NC(=O)c4ccc5c(c4)OCCO5)ccc3n2n1
functional_group
### Instruction: Does the molecule contain a aldehyde group? COc1ccc(C[NH+]2CC[C@]3(O)CCCC[C@@H]3C2)cc1O ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C=CCOC(=O)C1=C(C)N=C2S[C@H](C)C(=O)N2[C@H]1c1ccc(F)cc1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CC[C@@H](CCN1C(OC(C)(C)C)=O)O ### Response: CC(C)(C)OC(=O)N1CCC[C@H](O)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cccc(OC)c1 Fragment 2: [5*]Nc1nc2c(s1)C(=O)CCC2 ### Response: COc1cccc(-c2cc(C(=O)Nc3nc4c(s3)C(=O)CCC4)[nH]n2)c1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@@H](Oc1cccc2ccccc12)C(=O)NC[C@H](O)C[NH+](C)C ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. O=c1c2c(cccc2)n(cc1C#N)Cc1ccc(Cl)s1 ### Response: N#Cc1cn(Cc2ccc(Cl)s2)c2ccccc2c1=O
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1CN(S(=O)(=O)c2cccc(C(=O)Nc3cc(Cl)cc(Cl)c3)c2)C[C@H](C)O1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]C(F)(F)F Fragment 2: [3*]OCC ### Response: CCOC(=O)c1sc(NC)nc1C(F)(F)F
ring_counting
### Instruction: Count the six-membered rings in the following molecule. FC(F)(F)c1cccc(C2(C[NH2+][C@H]3CCOC3)CCOCC2)c1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H](CNC(=O)NCc1cc[nH]n1)c1nc(-c2ccccc2)no1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. O=S(=O)(c1ccc(cc1)NC(=O)c1oc(cc1)Cl)CC ### Response: CCS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)o2)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cccc(-n2c(C)c(C(N3CC[C@@]4(C(NCCC4)=O)C3)=O)cc2C)c1 ### Response: Cc1cc(C(=O)N2CC[C@]3(CCCNC3=O)C2)c(C)n1-c1ccccc1
functional_group
### Instruction: Does the molecule contain a halide group? FC(F)(Cl)Oc1ccccc1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a nitrile group? CC[NH+](CC(C)C)C[C@@H]([NH3+])C(C)(C)C ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc(S(=O)(=O)N(C)C)ccc1[C@H](C)NCc1cccc(N(C)C)[nH+]1 ### Response: C[C@H](NCc1cccc(N(C)C)[nH+]1)c1ccc(S(=O)(=O)N(C)C)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(C)(C)C1CCC2(CC1)[C@H](C#N)C(SC/C(O)=N/c1ccccc1)=NC(=O)[C@@H]2C#N ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1ccco1 Fragment 2: [5*]N/C=C\C([6*])=O ### Response: O=C([O-])c1ccc(N/C=C\C(=O)c2ccco2)cc1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(C)([C@@H]([NH3+])Cc1cc(F)cc(Br)c1)N1CCOCC1 ### Response: 0
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OC1CCCC1 Fragment 2: [1*]C(=O)C(C)(C)C ### Response: CC(C)(C)C(=O)NCC(=O)N[C@H]1CCCC[C@@H]1OC1CCCC1
functional_group
### Instruction: Does the molecule contain a carboxyl group? CC1CC[NH+](CCCCNC(=O)c2ccc(-n3cc[nH]c3=S)cc2)CC1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccc(OC)cc1 Fragment 2: [5*]N1C[C@@H]2C[C@H](C1)c1ccc([16*])c(=O)n1C2 ### Response: COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccc5ccccc5c4)c(=O)n2C3)cc1
functional_group
### Instruction: Does the molecule contain a halide group? Cn1cc[nH+]c1N1CCN(CC(=O)NC2CCCCC2)CC1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. N(N)c1sc(cn1)CO[C@H]1CCCC[C@@H]1CC ### Response: CC[C@H]1CCCC[C@@H]1OCc1cnc(NN)s1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc(C)c2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc12 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OCc1nccn1[9*] Fragment 2: [8*]C(F)F ### Response: FC(F)n1ccnc1COc1ccc2c(c1)OCO2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? O=C(N[C@H]1CCSc2ccc(F)cc21)C1CCC1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C1N=C([O-])[C@]2(Cc3cc([N+](=O)[O-])ccc3N3CCOC[C@@H]32)C(=O)N1c1ccc(Cl)cc1 ### Response: 0
functional_group
### Instruction: Does the molecule contain a ether group? COc1ccc(-c2cc3c(n(C)c2=O)CC[NH+]([C@@H]2CCSC2)C3)c2ccc(C)nc12 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(c1cccnc1Cl)N1CCC(CN2CCOCC2)CC1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(-n2c(CCNC(=O)c3ccc(cc3)-n3nccc3)nnc2SC)ccc(c1)F ### Response: CSc1nnc(CCNC(=O)c2ccc(-n3cccn3)cc2)n1-c1ccc(F)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C1c2ccc(Oc3cccc(NC(=O)C(F)(F)F)c3)cc2C(=O)N1C[C@H]1CCCO1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC[NH2+]C[C@@]1(c2ccc(OC)cc2)CCC[C@@H]1C ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)c1cc(N2CCC[C@H](N3CCCC3=O)C2)nc(C(F)(F)F)n1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(F)cc(ccc1[C@@H](c1ccncc1)[NH2+]CCC)Cl ### Response: CCC[NH2+][C@H](c1ccncc1)c1ccc(Cl)cc1F
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc(N)cc1Br Fragment 2: [4*][C@H](CO)C(C)C ### Response: CC(C)[C@@H](CO)Nc1ccc(N)cc1Br
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(N2C=C(C[NH+](C)CC3N=CC=N3)[C@@H](c3ccc(F)cc3)N2)cc1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(CN1C(=O)NC2(CCCC2)C1=O)Nc1nn2cc(-c3ccccc3)nc2s1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? C=CCn1c(=O)c2c(nc3n2CC(C)=NN3Cc2cccc3ccccc23)n(C)c1=O ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NC[C@H]1CN([5*])CCO1 Fragment 2: [1*]C(=O)c1ccc[nH]c1=O ### Response: CC(C)CN1CCO[C@@H](CNC(=O)c2ccc[nH]c2=O)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)n1nccc1NC(=O)[C@H](C)Sc1nc(-c2cccnc2)n[nH]1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a phenol group? CN(C)C(=O)N/C=C/NC(=O)N(C)C ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COC(=O)[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2ccccc2Cl)[NH2+]1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@@H](NC(=O)N[C@H]1CC[C@H]([NH+](C)C)C1)c1ccc(NC(=O)C2CC2)cc1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a amide group? Cc1ccc(SCC(=O)Nc2c(C(C)C)cccc2C(C)C)cc1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C(=O)(CCC(Nc1ccccc1C(=O)Nc1c(cccc1)C)=O)[O-] ### Response: Cc1ccccc1NC(=O)c1ccccc1NC(=O)CCC(=O)[O-]
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(C)(C)C(=O)N1CCCn2nc(-c3ccncc3)cc2C1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COCCn1cc(N[C@H](C)C[C@@H]2CCCC[NH2+]2)cn1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(NCc1ccco1)Nc1ccc(Cl)c(Cl)c1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a phenol group? Cc1n[nH]c(SCC(=O)N2CCOC[C@H]2C)n1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1cccc([16*])c1 Fragment 2: [11*]SC(F)F ### Response: O=C(Nc1cccc(SC(F)F)c1)C1(O)Cc2ccccc2C1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COCC(=O)NC[C@H](O)c1ccccc1Cl ### Response: 0
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@H](NC(=O)/C=C1/Sc2ccccc2NC1=O)c1ccccc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H](CCn1cncn1)[NH2+][C@@H]1CCCN(CC(F)(F)F)C1=O ### Response: 4
functional_group
### Instruction: Does the molecule contain a amide group? C[C@H]1CCCN(C(=O)C2C(C)(C)C2(C)C)[C@@H]1C[NH3+] ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@H]1CCC[NH+](C/C([O-])=N/c2nc3ccc([N+](=O)[O-])cc3s2)C1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(CCC(NCCc1c[nH]c2c1cccc2)=O)([C@@H]1CC=CS1)=O ### Response: O=C(CCC(=O)[C@@H]1CC=CS1)NCCc1c[nH]c2ccccc12
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCC[NH+]1CCC(CNC(=O)N[C@@H](C)c2nc(C3CCCCC3)no2)CC1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C#Cc1cc(F)c(NC(=O)NC[C@H](C)Nc2ccccc2)c(F)c1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(NC(=O)c2cc(C)c(C#CCN)s2)c(C)n1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? FC(F)(F)c1cccc([C@@H]2CN(Cc3ccsc3)CCO2)c1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a hydroxyl group? CCOc1ccccc1NC(=O)COC(=O)c1c2c(nc3ccccc13)CC[C@@H](C)C2 ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(OC)c([C@@H](C)NC(=O)NCc2c(C)cc(C)cc2C)c1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a phenol group? COc1cccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3cccc(Br)c3)CC2)c1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(Cn1ccc(=O)c2ccccc21)N1CC[NH+]2CCCC[C@@H]2C1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[NH2+]CC/C=C/C[C@H]1C[C@H]2CC[C@@H]1C2 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. N(CC1(CCCC1)C(N(C)C)=O)/C(=[NH+]/C)N[C@@H]1C[C@@H](CC1)SC ### Response: C/[NH+]=C(/NCC1(C(=O)N(C)C)CCCC1)N[C@H]1CC[C@@H](SC)C1
functional_group
### Instruction: Does the molecule contain a hydroxyl group? COc1ccc(OC)c([C@H]2CCCN2C(=O)[C@H]2CCO[C@@H]2C)c1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(=O)n(c2c(n(cn2)CCOc2cccc(C#N)c2)c(n1C)=O)C ### Response: Cn1c(=O)c2c(ncn2CCOc2cccc(C#N)c2)n(C)c1=O
functional_group
### Instruction: Does the molecule contain a nitro group? CCCN(CCC)C(=O)c1ccc(Br)nc1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(/C=C/C(=O)N2CCN(CC2)C(C)C)cc(Cl)c2c(c1)OCCO2 ### Response: CC(C)N1CCN(C(=O)/C=C/c2cc(Cl)c3c(c2)OCCO3)CC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCCCCN1C(=O)C(=O)N(c2ccccc2OCC)C1=O ### Response: 5
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C#CCOc1ccccc1CNC(=O)c1ccncc1Cl ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@@H]1[C@@H](C(=O)[O-])CCN1C(=O)NC[C@@H]1COCCO1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a phenol group? COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC(C)C ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@H]1Cc2cc(C(=O)C3=C([O-])C(=O)N(CCCn4ccnc4)[C@@H]3c3ccccc3F)ccc2O1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1CCCC[C@@H]1CNC(=O)N1CCC(Oc2ccnc(C(N)=O)c2)CC1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? O=C(CCc1cccc(Br)c1)c1cccc(F)c1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1CCCC[C@@H]1N(C)C(=O)CSc1nncs1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1nnc2ccccn12 Fragment 2: [3*]OCC[4*] ### Response: Cc1cccc(OCC[NH+]2CCC[C@@H](c3nnc4ccccn34)C2)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C(C(=O)Nc1cccc(N2C(=O)CCC2)c1)NC1CCCCC1 ### Response: O=C(Nc1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CCOCC1 Fragment 2: [1*]C(=O)CCC([1*])=O ### Response: C[C@@H](OC(=O)CCC(=O)N1CCOCC1)[C@@H](C)c1ccc2ccccc2n1
canonicalization
### Instruction: Canonicalize the following SMILES string. [N+](=O)(c1ccc(NCCSc2ccccc2)[nH+]c1)[O-] ### Response: O=[N+]([O-])c1ccc(NCCSc2ccccc2)[nH+]c1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1COCCC1C(=O)N(C)[C@@H](Cc1ccccc1)C1CC[NH+](Cc2n3c(nc2C)scc3)CC1 ### Response: Cc1nc2sccn2c1C[NH+]1CCC([C@H](Cc2ccccc2)N(C)C(=O)C2CCOCC2)CC1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(Nc1cccnc1-n1cncn1)c1cc(Cl)c2ccccc2c1O ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@@H]([NH2+][C@@H]1CN(C(=O)C1)C(C)(C)C)(CC1CCCCC1)c1ncccn1 ### Response: CC(C)(C)N1C[C@@H]([NH2+][C@H](CC2CCCCC2)c2ncccn2)CC1=O
functional_group
### Instruction: Does the molecule contain a nitro group? CCOc1ccc(N2C(=O)[C@@H](C)CS2(=O)=O)cc1S(=O)(=O)N1CCCC1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [10*]N1C(=O)c2cccc([16*])c2C1=O Fragment 2: [1*]C(=O)c1cc(Cl)ccc1Cl ### Response: O=C(NC(=S)Nc1cccc2c1C(=O)N(c1ccccc1)C2=O)c1cc(Cl)ccc1Cl
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c([C@]2(O[C@]2(C(C)C)C(=O)OC)C)ccc(c1)F ### Response: COC(=O)[C@@]1(C(C)C)O[C@]1(C)c1ccc(F)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1nsc(NC)n1 Fragment 2: [16*]c1ccc(OC)nc1 ### Response: CNc1nc(Cc2ccc(OC)nc2)ns1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cccn1-n1c(CCC)nnc1SCC(=O)Nc1ccc(C)c(C)c1 ### Response: CCCc1nnc(SCC(=O)Nc2ccc(C)c(C)c2)n1-n1cccc1
canonicalization
### Instruction: Canonicalize the following SMILES string. O=[N+](c1ccc(cc1C)C(=O)N1CCC2(OCCS2)CC1)[O-] ### Response: Cc1cc(C(=O)N2CCC3(CC2)OCCS3)ccc1[N+](=O)[O-]
functional_group
### Instruction: Does the molecule contain a thiol group? O=C(Nc1ccc2c(c1)COC2)N[C@@H]1CCN(c2cccc[nH+]2)C1 ### Response: No
functional_group
### Instruction: Does the molecule contain a nitro group? Cc1ccc(C(=O)N2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)s1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. n1oc2ncnc(c2c1C)N1CCC[C@@H](C(=O)NCc2ccc(cc2)OC)C1 ### Response: COc1ccc(CNC(=O)[C@@H]2CCCN(c3ncnc4onc(C)c34)C2)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)Cn1cc[nH+]c1CNC(=O)Nc1nc(-c2ccccc2)ns1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. O=c1n(nc2-c1c1n(c(n2)S[C@H](C(NC2CC2)=O)C)CCCCC1)-c1ccccc1 ### Response: C[C@H](Sc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2)C(=O)NC1CC1
functional_group
### Instruction: Does the molecule contain a aldehyde group? COC(=O)CN(CC(=O)OC)c1ccc2nccnc2n1 ### Response: No
functional_group
### Instruction: Does the molecule contain a phenol group? CCN1CC(=O)Nc2cc(C(=O)N(C)CCCN3CC[NH+](C)CC3)ccc21 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[NH+]1CCN(c2ccc(NC(=O)c3oc4c(c3C)C(=O)CCC4)cc2)CC1 ### Response: 2