task
stringclasses
5 values
input
stringlengths
89
339
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1cnn([9*])c1 Fragment 2: [16*]c1ccccc1F ### Response: Cc1ccc([N+](=O)[O-])cc1C(=O)Nc1cnn(-c2ccccc2F)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOC(=O)C1=C(CN2CCN(c3cccc(C)c3C)CC2)NC(=O)N[C@H]1c1cccs1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C=CCNC(=O)COc1ccc(CO)cc1Cl ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cccc(Cl)c1 Fragment 2: [5*]Nc1cccc(C)n1 ### Response: Cc1cccc(NC(=O)c2cc(-c3cccc(Cl)c3)nc3ccccc23)n1
functional_group
### Instruction: Does the molecule contain a sulfonyl group? O=S(=O)([N-]c1cccc2[nH]ncc12)c1ccc(Cl)s1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C(/C=C/c1ccccc1)(N1CCC(CC1)C(NCCCn1ccc2ccccc21)=O)=O ### Response: O=C(NCCCn1ccc2ccccc21)C1CCN(C(=O)/C=C/c2ccccc2)CC1
functional_group
### Instruction: Does the molecule contain a phenol group? C=CCOC(=O)C1=C(C)N=C2S[C@H](CC)C(=O)N2[C@@H]1c1ccc(C)cc1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)CS[11*] Fragment 2: [5*]NCc1ccccc1 ### Response: Cc1ccc(C)c(CSCC(=O)NCc2ccccc2)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [10*]N1C(=O)N[C@H]([13*])C1=O Fragment 2: [8*]Cc1ccccc1 ### Response: CSc1nnc(CN2C(=O)N[C@H](Cc3ccccc3)C2=O)s1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(-c2[nH+]c([C@H]3CC(=O)N(CC(C)C)C3)[nH]c2C)cc1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c12c(cc(c(OCC)c1)OCC)[C@H]([NH2+]CC2)c1ccc(c2ccccc12)OC ### Response: CCOc1cc2c(cc1OCC)[C@@H](c1ccc(OC)c3ccccc13)[NH2+]CC2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCN(Cc1ccccn1)[C@@H]1CCC[C@H]([NH2+]C)C1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a halide group? CC(=O)c1cc(C(=O)N(CC(=O)[O-])C(C)(C)C)n(C)c1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH2+]C1C(C)(C)C1(C)C Fragment 2: [4*][C@@H](C)[C@H](C)C(=O)[O-] ### Response: C[C@H]([NH2+]C1C(C)(C)C1(C)C)[C@H](C)C(=O)[O-]
functional_group
### Instruction: Does the molecule contain a carboxyl group? CC(C)(CNC(=O)NCCc1ccc2c(c1)OCO2)N1CCOCC1 ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(CSc1ncccn1)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc2oc(=O)c(C(=O)O[C@H]3C[C@H]4CC[C@]3(C)C4(C)C)cc2c1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CN(c2ccc(cc2)Cl)CCN1C(Cc1csc(NC(=O)[C@H]2NC(=O)CC2)n1)=O ### Response: O=C1CC[C@@H](C(=O)Nc2nc(CC(=O)N3CCN(c4ccc(Cl)cc4)CC3)cs2)N1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1([C@H](NC(=O)COc2ccc(cc2)C(F)(F)F)C)ccc(cc1)Br ### Response: C[C@@H](NC(=O)COc1ccc(C(F)(F)F)cc1)c1ccc(Br)cc1
functional_group
### Instruction: Does the molecule contain a ester group? COc1cc2c(cc1OC)[C@]1(O)C(=O)c3ccc4c(c3O[C@H]1CO2)C[C@H](C(C)=O)O4 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccccc1O Fragment 2: [4*]Cc1nc([14*])no1 ### Response: Oc1ccccc1N1CC[NH+](Cc2nc(Cc3ccccc3)no2)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1c(Cl)cccc1Cl Fragment 2: [3*]OC[C@H](O)C[4*] ### Response: O[C@@H](COc1c(Cl)cccc1Cl)C[NH+]1CCCC1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1(C)(C(C)(C1[C@H](Cl)Cc1ccc(OC)c(c1)OC)C)C ### Response: COc1ccc(C[C@@H](Cl)C2C(C)(C)C2(C)C)cc1OC
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? O[C@@H](C1CCCCCC1)[C@H]1CCO[C@]2(CCOC2)C1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. C1[C@@H](OCCN1C(=O)c1c(ncs1)C1CC1)c1cscc1 ### Response: O=C(c1scnc1C1CC1)N1CCO[C@@H](c2ccsc2)C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCc1cccc(OC)c1 Fragment 2: [1*]C(=O)N1CCC([15*])(O)CC1 ### Response: COc1cccc(CNC(=O)N2CCC(O)(C(F)(F)F)CC2)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)OCCN1CCN(C(=O)c2nccn2C)CC1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. C1(N([C@@H](C)c2ccccc2)C([C@H]2[C@@H]3CC[C@@H](C3)[C@H]21)=O)=O ### Response: C[C@@H](c1ccccc1)N1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C1/C(=C/c2cc3c(cc2Cl)OCO3)SC(=S)N1Cc1cccnc1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)[C@](C)(N)C(F)(F)F Fragment 2: [16*]c1cccc(Cl)c1 ### Response: C[C@@H](NC(=O)[C@](C)(N)C(F)(F)F)c1cccc(Cl)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(-c2ccc(F)cc2)nn(c(=O)cc1)[C@@H](C)C(=O)NCc1ccco1 ### Response: C[C@@H](C(=O)NCc1ccco1)n1nc(-c2ccc(F)cc2)ccc1=O
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc2c(c(C[NH+](C)C)c(C(=O)NCc3c4c(cccc4)sc3)o2)cc1 ### Response: C[NH+](C)Cc1c(C(=O)NCc2csc3ccccc23)oc2ccccc12
canonicalization
### Instruction: Canonicalize the following SMILES string. COc1c(c(OC)cc(c1)C(=O)N/N=C(\C)c1c(O)cc(O)cc1)OC ### Response: COc1cc(C(=O)N/N=C(\C)c2ccc(O)cc2O)cc(OC)c1OC
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(CN1CCO[C@@H](c2cccs2)C1)NOCc1ccccc1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CCn1nc([C@H](C)C(=O)NCCc2nc3cc(C)c(C)cc3[nH]2)c2ccccc2c1=O ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(/N=N/c2ccc3c(c2)CCCN3C)cc1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. Cn1c(cc(n1)CCC)NC(CCC(F)(F)F)=O ### Response: CCCc1cc(NC(=O)CCC(F)(F)F)n(C)n1
functional_group
### Instruction: Does the molecule contain a ether group? COc1cc(C(C)=O)ccc1OC(=O)c1cccc(N(C)C)c1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCc1cc(=O)oc2c(C)c(OCC(=O)N(CCC#N)c3ccccc3)ccc12 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? c1ccc(-c2cccc(CN3CCOCC34CCC4)c2)nc1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(ccc(c1)F)NC(NC[C@H](c1occc1)N1Cc2c(CC1)cccc2)=O ### Response: O=C(NC[C@H](c1ccco1)N1CCc2ccccc2C1)Nc1ccc(F)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(C)(C)OC(=O)N1CCN[C@@H](c2ccc(-c3ccccc3)cc2)C1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOc1ccc([C@H]2C[C@H](c3cccc(OC)c3OC)n3ncnc3N2)cc1Cl ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NC1CCC2(CC1)OCCO2 Fragment 2: [15*]C1CCC2(CC1)OCCO2 ### Response: CC[S@](=O)[C@H]1CCCC[C@@H]1NC(=O)NC1CCC2(CC1)OCCO2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COCc1cccc(C(=O)Nc2cc(C(=O)N(C)C)ccc2C)c1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CS(=O)(=O)[C@@H]1CCC[C@H]([NH2+]Cc2ccc(-n3cccn3)cc2)C1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccccc1 Fragment 2: [1*]C(=O)CCCN([5*])C ### Response: COC(=O)N(C)CCCC(=O)N1CCC[C@@H]1[C@H](C#N)c1ccccc1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccccc1[C@@H](N(C)C(=O)C[NH+]1[C@@H](CN2CCOCC2)CCC1)C ### Response: C[C@@H](c1ccccc1)N(C)C(=O)C[NH+]1CCC[C@@H]1CN1CCOCC1
canonicalization
### Instruction: Canonicalize the following SMILES string. n1cccnc1N1CCN(CC1)/C(=[NH+]\CC)NC[C@H]1[C@H](C(C)(C)C)OCC1 ### Response: CC/[NH+]=C(/NC[C@@H]1CCO[C@H]1C(C)(C)C)N1CCN(c2ncccn2)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]Cc1cccc(F)c1F Fragment 2: [8*]C[C@]1(O)C[C@H]1CC ### Response: CC[C@@H]1C[C@@]1(O)Cc1cccc(F)c1F
canonicalization
### Instruction: Canonicalize the following SMILES string. C(C)(Nc1cc(OCC[NH2+][C@H](c2c(C)sc(C)c2)C)ccc1)=O ### Response: CC(=O)Nc1cccc(OCC[NH2+][C@@H](C)c2cc(C)sc2C)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. O(C(CNC([C@H](C)[NH+](C)Cc1scc(c1)Br)=O)=O)C ### Response: COC(=O)CNC(=O)[C@H](C)[NH+](C)Cc1cc(Br)cs1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccccc1Br Fragment 2: [5*]Nc1nc([14*])c([14*])s1 ### Response: Cn1ccnc1-c1sc(NC(=O)c2ccccc2Br)nc1-c1ccccc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1CC(C(=O)Nc2cccc(CO)c2)C[C@H](C)O1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccn([C@H](C)CC(=O)Nc2ccccc2F)n1 ### Response: 4
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[N+](CC)=C1S[C@H]2CS(=O)(=O)C[C@H]2S1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COCCc1nnc(S[C@@H]2CCCc3ccccc32)n1N ### Response: 2
functional_group
### Instruction: Does the molecule contain a halide group? CCOC(=O)c1cn[nH]c1S(=O)(=O)NCc1ccco1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(NC(=O)[C@H]2C[C@H]2c2ccccc2Cl)cc1[N-]S(C)(=O)=O ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCN(C(=O)Cn1cc(S(=O)(=O)N2CCCCCC2)ccc1=O)c1ccccc1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a nitro group? COc1ccc(CNC(=O)c2cccc(C)c2[N+](=O)[O-])cc1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1cc(/C=N/NCCO)cc(OC)c1O ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1nnc2n1CCC[C@H]2[NH2+]Cc1cccc2c1OCCO2 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc(C(Nc2sc(C)c(-c3ccccc3)c2C#N)=O)sc1Cl ### Response: Cc1sc(NC(=O)c2ccc(Cl)s2)c(C#N)c1-c1ccccc1
functional_group
### Instruction: Does the molecule contain a amide group? COC1CC[NH+](CCNC(=O)c2cnc3c(C)cccn3c2=O)CC1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CC[C@@H](C)N(c2ccc(nn2)C(=O)NC)[C@@H]1C[NH3+] ### Response: CNC(=O)c1ccc(N2[C@H](C[NH3+])CCC[C@H]2C)nn1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccc(F)cc1 Fragment 2: [5*]N1C[C@@H](C)[C@H](C)C1 ### Response: C[C@@H]1CN(C(=O)c2ccc(F)cc2)C[C@H]1C
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C1[C@H]2[C@@H](c3ccc(F)cc3)c3sc(=O)[nH]c3S[C@H]2C(=O)N1c1ccccc1 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COC(=O)C(C)(C)C(C)(C)[NH2+]C1CCCC1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. [N+]([O-])(=O)c1cc([C@@H](Nc2cc(F)cc(c2)C)CC)ccc1 ### Response: CC[C@H](Nc1cc(C)cc(F)c1)c1cccc([N+](=O)[O-])c1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1C[C@](C)(C(=O)N[C@@H]2CC[NH2+]C2)OC1 ### Response: C[C@]1(C(=O)N[C@@H]2CC[NH2+]C2)CCCO1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOc1ccccc1NC(=O)C1=C(C)Nc2nc(SCC)nn2[C@@H]1c1sccc1C ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. CS(=O)(=O)N1CC(C(Nc2c(OC)cc(cc2)OC)=O)C1 ### Response: COc1ccc(NC(=O)C2CN(S(C)(=O)=O)C2)c(OC)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCn1c(S[C@H](C)C(=O)N2C[C@@H](C)C[C@H](C)C2)nc2ccccc2c1=O ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(OC)c(ccc1OC)CNC(=O)N[C@@H]1[C@@H](CCCC1)CO ### Response: COc1ccc(CNC(=O)N[C@H]2CCCC[C@H]2CO)c(OC)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Nc1c(Nc2ccc(Br)cc2)ncnc1Nc1nccs1 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCSc1nc(COc2ccc(Cl)cc2)n[nH]1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]CC(=O)OC Fragment 2: [7*]Cc1cn([9*])c2ccccc12 ### Response: COC(=O)Cn1cc(/C=C2/C(=O)N(c3cccc(F)c3)C(=O)N=C2[O-])c2ccccc21
functional_group
### Instruction: Does the molecule contain a ether group? CCC[C@H]1CN(C(=O)c2cccc(-c3nnc(C)o3)c2)CCO1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(cccnc1N1CCCC1)C(NCC[C@H](c1ccccc1)O)=O ### Response: O=C(NCC[C@@H](O)c1ccccc1)c1cccnc1N1CCCC1
functional_group
### Instruction: Does the molecule contain a ester group? N#CCC(=O)N/N=C/c1ccc(OCc2ccc(C(=O)[O-])cc2)c(Br)c1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]CN1C(=O)CN([10*])C1=O Fragment 2: [8*]Cc1cccc(Br)c1C ### Response: Cc1c(Br)cccc1CN1C(=O)CN(c2ccccc2)C1=O
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N(C)C[C@H](C)O Fragment 2: [3*]OCC[4*] ### Response: C[C@H](O)CN(C)C(=O)NCCOc1ncc(C(F)(F)F)cc1Cl
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)[C@](C)(Br)CBr ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc(Cl)cc1NC(=O)[C@H](C)N1C(=O)N[C@](C)(c2ccc3c(c2)CCC3)C1=O ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1ccccc1[16*] Fragment 2: [3*]OCC ### Response: CCOc1ccccc1CNc1ncnc2c1nc1n2CCCCC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCc1ccccn1 Fragment 2: [1*]C(=O)C[8*] ### Response: Cc1ccc(CC(=O)NCc2ccccn2)cc1C
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CN(C)C(=O)CN1C(=O)[C@H]2CC[C@@H]1C[NH+](Cc1cc3ccccc3n1C)C2 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(N(Cc2ccco2)C2CC2)c([C@@H](C)O)cc1F ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COCCN(Cc1cccs1)C(=O)c1cccc(N2C(=O)CCC2=O)c1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. n1nc(cn1CC(=O)N(C)C)C(N([C@@H](C(C)C)C)CC(F)(F)F)=O ### Response: CC(C)[C@@H](C)N(CC(F)(F)F)C(=O)c1cn(CC(=O)N(C)C)nn1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@H](C)C[C@H](C)NC(=O)CCN1C(=O)COc2ccccc21 ### Response: 6
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1cnn(C[8*])c1 Fragment 2: [5*]Nc1ccc([16*])c(C)c1 ### Response: CC(=O)c1ccc(NC(=O)c2cnn(Cc3ccccc3)c2)cc1C
functional_group
### Instruction: Does the molecule contain a ether group? Cc1cnc(CNC(=O)N2CCC(CN3CCOCC3)CC2)s1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(NCCSc1ccccc1)NCCC(=O)N1CCCC1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a amine group? CCCOc1cc(CNC(=O)c2csnn2)ccn1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. N(Cc1cc(F)cc(OC)c1)C(=O)Cn1ccnc1 ### Response: COc1cc(F)cc(CNC(=O)Cn2ccnc2)c1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCN(Cc1ccccc1)C(=O)c1cccc([N+](=O)[O-])c1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[NH+](C)[C@H]1Cc2ccccc2N(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1 ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(C)(C)Sc1ccc(NC(=O)NCC2(O)CCCCCC2)cc1 ### Response: 1