task
stringclasses
5 values
input
stringlengths
89
339
canonicalization
### Instruction: Canonicalize the following SMILES string. n1c(CNC(=O)Nc2c(ccc(c2)C)C)n(C)c2ccccc12 ### Response: Cc1ccc(C)c(NC(=O)NCc2nc3ccccc3n2C)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOC(=O)C1(NCc2nnc(-c3cc(C)oc3C)o2)CCCC1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [13*][C@@H]1O[C@@H]1S(C)(=O)=O Fragment 2: [16*]c1ccc(Cl)cc1Cl ### Response: CS(=O)(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1Cl
functional_group
### Instruction: Does the molecule contain a carboxyl group? CC[C@H](C)OC(=O)Nc1ccccc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C[4*] Fragment 2: [5*]Nc1ccccc1 ### Response: O=C(CN1CCCc2ccccc21)Nc1ccccc1C(=O)Nc1ccccc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[NH+](CC)[C@@H]1CC[NH+](CCCc2nc3ccccc3o2)C1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. s1cccc1C[NH+]1CCC[C@H](CN(C)C(=O)OC(C)(C)C)C1 ### Response: CN(C[C@H]1CCC[NH+](Cc2cccs2)C1)C(=O)OC(C)(C)C
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Nc1nnc(CC(=O)NCCN2CCCc3ccccc32)s1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. [O-]C(=O)/C=C/c1cc(C(F)(F)F)ccc1C ### Response: Cc1ccc(C(F)(F)F)cc1/C=C/C(=O)[O-]
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOC(=O)[C@]1(N)CCC[C@H]1CC[NH+]1CCC[C@@H]1C(C)C ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]1CCC[NH+](Cc2csc(NC(=O)c3cn(Cc4ccccc4)nn3)n2)C1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1noc(CNC(=O)C2CCN(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CC2)n1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. OC[C@@H](NCc1cnc(-c2cccnc2)s1)c1ccc(Cl)cc1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a nitrile group? CCCn1c(C)nnc1S[C@@H](C)c1ncc(-c2ccc(Cl)cc2)o1 ### Response: No
functional_group
### Instruction: Does the molecule contain a phenol group? CC(C)COc1ccc(NC(=O)C(=O)N[C@H](C)[C@@H]2CCCO2)cc1Cl ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1nc(C[C@@H](C[NH3+])c2ccc(Cl)cc2)sc1C ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1cccc(C(=O)NCC2([O-])CCC2)n1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC[NH2+][C@H](Cc1ccc(CC)s1)c1ccc(F)cn1 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccccc1C Fragment 2: [5*]NCC[8*] ### Response: Cc1ccccc1CC(=O)NCCc1ccc(F)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCSc1ncc(-c2ccccc2)n1-c1ccc(F)cc1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C(c1c(F)cccc1Cl)[C@H](Cc1cc(ccc1)O)[NH2+]CC ### Response: CC[NH2+][C@@H](Cc1cccc(O)c1)Cc1c(F)cccc1Cl
functional_group
### Instruction: Does the molecule contain a sulfonyl group? COc1ccc2[nH]cc(CCNC(=S)Nc3ccccc3C)c2c1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. C(C1(C#N)CCCC1)(NCCN1[C@H](Cc2ccccc12)C)=O ### Response: C[C@H]1Cc2ccccc2N1CCNC(=O)C1(C#N)CCCC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)CC[NH2+][5*] Fragment 2: [1*]C(=O)CC[4*] ### Response: CC[C@H](C)C[NH2+]CCC(=O)Nc1cccc(Cl)c1C
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc(Cl)cc1N1C[C@@H](C(=O)OC(C)C)CC1=O ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCC(F)(F)F Fragment 2: [1*]C(=O)C[4*] ### Response: O=C(C[NH+]1CCC[C@@H]1C(=O)Nc1cc(Cl)ccc1Cl)NCC(F)(F)F
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(Nc2ccccc2)nc(nc2c1cnn2C)Nc1cc(ccc1)C ### Response: Cc1cccc(Nc2nc(Nc3ccccc3)c3cnn(C)c3n2)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOC(=O)c1ncsc1NCc1ccccc1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a phenol group? COc1ccc(S(N)(=O)=O)cc1C(=O)O[C@@H](C)C(=O)N1CCCC1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccsc1C[NH2+]Cc1ccn(C2CCCCC2)n1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]1CN(S(=O)(=O)CC[NH2+]Cc2ccc(C(C)(C)C)cc2)C[C@H](C)O1 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1nc([14*])n([9*])n1 Fragment 2: [16*]c1cccc(F)c1 ### Response: CC(C)c1nc(C(=O)NC[C@H](C)C[C@@H](C)O)nn1-c1cccc(F)c1
functional_group
### Instruction: Does the molecule contain a amide group? COC(=O)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a carboxyl group? COc1ccc(CNC(=O)COc2cccnc2[N+](=O)[O-])cc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cc(Cl)ccc1OC Fragment 2: [5*]Nc1ccccc1 ### Response: COc1ccc(Cl)cc1CS(=O)(=O)[C@@H](C)C(=O)Nc1ccccc1
functional_group
### Instruction: Does the molecule contain a phenol group? C=CCN(Cc1ccc(C#N)cc1)[C@H]1CCN(CC(F)(F)F)C1=O ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. O=S(c1ccc(cc1)C(F)(F)F)(=O)NC[C@@H]1C[NH+]2CCN1CC2 ### Response: O=S(=O)(NC[C@@H]1C[NH+]2CCN1CC2)c1ccc(C(F)(F)F)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. N(C1CCSCC1)c1cccc(c1)CS(=O)(N[C@@H](CC)C)=O ### Response: CC[C@@H](C)NS(=O)(=O)Cc1cccc(NC2CCSCC2)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1C[C@@H]1C(=O)N1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a aldehyde group? Cc1cc(NC2CC[NH+]([C@H]3CCOC3)CC2)c(Cl)cc1[N+](=O)[O-] ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]CC[C@H](C(C)C)[C@@H](C)O Fragment 2: [3*]OCC[C@H](C(C)C)[C@@H](C)O ### Response: CC(C)[C@@H](CCOCCO)[C@@H](C)O
functional_group
### Instruction: Does the molecule contain a nitrile group? CN(C)c1cccc(C(=O)OCC(=O)C(C)(C)C)c1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C[C@@H]1CCCO1 Fragment 2: [5*]NCc1cccc(Cl)c1 ### Response: Cc1c(C(=O)NCc2cccc(Cl)c2)sc2ncnc(NC[C@@H]3CCCO3)c12
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC(CC)NC(=O)[C@@H](C)[NH+]1CCC(C(=O)N2CCC(C)CC2)CC1 ### Response: 5
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(C)C(=O)Nc1cccc(CNC(=O)NCCC(F)(F)F)c1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ether group? O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1F ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C=CCCCN(C)S(=O)(=O)c1ccc(F)cc1F ### Response: 5
canonicalization
### Instruction: Canonicalize the following SMILES string. C(=O)(N1[C@H](CCCC1)CC(=O)N)C[C@@H](C)NC(=O)C1CCCCC1 ### Response: C[C@H](CC(=O)N1CCCC[C@@H]1CC(N)=O)NC(=O)C1CCCCC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NC[C@@H]1CCO[C@H]1[13*] Fragment 2: [1*]C(=O)CC[8*] ### Response: CC(C)[C@@H]1OCC[C@H]1CNC(=O)CCc1cccc([N+](=O)[O-])c1
canonicalization
### Instruction: Canonicalize the following SMILES string. n1(cnc2c(c1=O)cccc2)CC(=O)N1C[C@@H](c2c(Cl)cccc2)CC1 ### Response: O=C(Cn1cnc2ccccc2c1=O)N1CC[C@H](c2ccccc2Cl)C1
functional_group
### Instruction: Does the molecule contain a amide group? C[C@H](Cc1cccs1)N(C)C(=O)NCC1CC1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N([5*])C1CCCCC1 Fragment 2: [15*]C1CCCCC1 ### Response: C[C@H](NC(=O)N(Cc1ccccc1O)C1CCCCC1)[C@H]1CCCO1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(OC)c(c(CN(C)C(c2nccnc2N)=O)cc1)OC ### Response: COc1cccc(CN(C)C(=O)c2nccnc2N)c1OC
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(CNC(=O)[C@H]2C[C@H]3CC[C@@H]2C[C@@]32NC(=O)c3ccccc3O2)cc1OC ### Response: 1
functional_group
### Instruction: Does the molecule contain a nitro group? COc1ccc(F)cc1C(=O)Nc1cc(F)ccc1OCC(F)(F)F ### Response: No
functional_group
### Instruction: Does the molecule contain a ketone group? CCCOc1c(Cl)cc(C[NH+]2CCN(C3CC3)C(=O)C2)cc1OC ### Response: No
functional_group
### Instruction: Does the molecule contain a amine group? COc1ccc(S(=O)(=O)NC(C)(C)C)cc1N ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCOc1ccc(C[C@@H]2S/C(=N\N=C\c3ccccc3)NC2=O)cc1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c12c(N(C(c3c(ccc(c3)NC(Nc3c(OC)c(ccc3)OC)=O)O2)=O)C)cc(cc1)C ### Response: COc1cccc(NC(=O)Nc2ccc3c(c2)C(=O)N(C)c2cc(C)ccc2O3)c1OC
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cc(OC)ccc1F Fragment 2: [5*]N[C@H]([8*])C ### Response: COc1ccc(F)c(NC(=O)N[C@@H](C)c2ccc3c(c2)OCO3)c1
functional_group
### Instruction: Does the molecule contain a nitro group? CN(CCC(N)=[NH2+])Cc1ccccc1 ### Response: No
functional_group
### Instruction: Does the molecule contain a hydroxyl group? COc1ccc(N[C@@H]2CCOC2=O)cc1NC(=O)c1cccc(F)c1 ### Response: No
functional_group
### Instruction: Does the molecule contain a phenol group? CC(C)(C)[C@@H](CS)C[NH+]1CCN(c2ccccc2Cl)CC1 ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(=O)c1cc2c(cc1NC(=O)Cc1c(C)nn(C)c1C)OCO2 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. N1(CCN(Cc2cc([N+]([O-])=O)c(C)cc2)CC1)[C@@H](C)C(=O)NC1CCCC1 ### Response: Cc1ccc(CN2CCN([C@@H](C)C(=O)NC3CCCC3)CC2)cc1[N+](=O)[O-]
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC[C@H](C)[C@H](C)C[C@@H](C)Br ### Response: 0
functional_group
### Instruction: Does the molecule contain a ether group? CCOC(=O)c1c(S(=O)(=O)N2CCCC2)nn(C)c1C ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc(NC(=O)CC[C@@H]2CCCN(C(=O)CNC(C)=O)C2)c(C)c1 ### Response: 0
functional_group
### Instruction: Does the molecule contain a nitro group? COC(=C(C#N)C#N)c1cccs1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OC[C@@H](C)CCC Fragment 2: [3*]Oc1c(F)cc(C[NH3+])cc1F ### Response: CCC[C@H](C)COc1c(F)cc(C[NH3+])cc1F
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc(c(NC(c2cc(ccc2)OCc2cn3c(n2)cccc3)=O)cc1)-c1nc(C(C)C)n[nH]1 ### Response: CC(C)c1n[nH]c(-c2ccccc2NC(=O)c2cccc(OCc3cn4ccccc4n3)c2)n1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OCC(=O)NNC([6*])=O Fragment 2: [14*]c1cc([14*])on1 ### Response: N#Cc1ccc(OCC(=O)NNC(=O)c2cc(C3CC3)on2)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CCOCC1 Fragment 2: [14*]c1c(C)nc2c(C)cccn12 ### Response: Cc1ccc([C@H]2C(C(=O)c3c(C)nc4c(C)cccn34)=C([O-])C(=O)N2CCN2CCOCC2)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1cc(C(=O)COC(=O)c2cc(Cl)c3c(c2)OCCCO3)c(C)n1C1CC1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]Cc1ccccc1 Fragment 2: [16*]c1ccccc1 ### Response: COc1ccccc1NC1=C(Sc2nc(C)cc(C)n2)C(=O)N(Cc2ccccc2)C1=O
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(c1csc2c1CCCC2)N1CCO[C@H]2CCCC[C@H]21 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1oc(CO)cc(=O)c1O Fragment 2: [5*]N1CCN(S(=O)(=O)N(C)C)CC1 ### Response: CN(C)S(=O)(=O)N1CCN(Cc2oc(CO)cc(=O)c2O)CC1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(c1cn(Cc2ccccc2)nn1)N1CCc2ccc([N+](=O)[O-])cc2C1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C([O-])c1ccc([C@H]2Nc3ccc(Cl)cc3[C@H]3C=CC[C@H]32)cc1 ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CO[C@@H](C)c1nc(Cl)c2c(n1)CCC2 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1nn(C)cc1[16*] Fragment 2: [4*]CCC1CC1 ### Response: Cn1cc(C[NH+](C)CCC2CC2)c(-c2cccnc2)n1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOc1ccc2[nH]c([C@H](C[NH3+])c3ccccc3)nc2n1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C=C(C)C[NH+](CC)CC(=O)NC(=O)N[C@@H]1CCCC[C@@H]1C ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(=O)c1cccc(NC(=O)c2c(-c3ccc(F)cc3)noc2C)c1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a ketone group? CC(C)c1ccc(N(CC(=O)N2CCN(c3cccc[nH+]3)CC2)S(=O)(=O)c2ccccc2)cc1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. [NH3+]C[C@H]1CC[C@@H](C(=O)N2CCCCCC2)O1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1C[C@H](C)O[C@@H](C)C1 Fragment 2: [1*]C(=O)CC[4*] ### Response: C[C@H]1CN(C(=O)CCSCc2nc3sc4c(c3c(=O)[nH]2)CCC4)C[C@H](C)O1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(Nc1cccc(Cl)c1-n1cncn1)c1nc[nH]n1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(N1Cc2nc(-c3ccccn3)nc(N[C@H](CO)C)c2CC1)(=O)C ### Response: CC(=O)N1CCc2c(nc(-c3ccccn3)nc2N[C@@H](C)CO)C1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@H](Sc1ccc(S(=O)(=O)N2CCOCC2)cn1)C(=O)c1cccc(Cl)c1 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1nnsc1C(=O)N[C@H]1CCC[NH+](C2CCCCCC2)C1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1cc(Cl)c(Cl)[nH]1 Fragment 2: [5*]N1C[C@@H](C)C[C@@H]([NH3+])C1 ### Response: C[C@H]1C[C@@H]([NH3+])CN(C(=O)c2cc(Cl)c(Cl)[nH]2)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(CCc1nc2ccccc2c(=O)[nH]1)N1CCC[C@H]1C1CCCC1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C([C@@H]1O[C@H](CNS(Cc2noc(c2)C)(=O)=O)CC1)(=O)[O-] ### Response: Cc1cc(CS(=O)(=O)NC[C@@H]2CC[C@H](C(=O)[O-])O2)no1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1COCCN1C(=O)N[C@@H]1CCCc2ccc(F)cc21 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [7*]Cc1cccn1[9*] Fragment 2: [1*]C(=O)C([7*])C#N ### Response: C=CCNC(=O)/C(C#N)=C/c1cccn1-c1ccc([N+](=O)[O-])cc1
functional_group
### Instruction: Does the molecule contain a amide group? C[C@H](NC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCOCC2)c1)c1ccccc1Cl ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1cc2c(s1)CC[C@H](CC)C2 Fragment 2: [6*]C(=O)N/N=C/c1csc(C)n1 ### Response: CC[C@H]1CCc2sc(C(=O)N/N=C/c3csc(C)n3)cc2C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1nc(CS(=O)(=O)[C@H](C)C(=O)N2C[C@@H](C)O[C@H](C)C2)sc1C ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCC[NH+]1CNc2c(c(=O)nc(S)n2CCc2ccccc2)C1 ### Response: 0