task
stringclasses
5 values
input
stringlengths
89
339
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(SCC=C)c(ccc1)C([O-])=O ### Response: C=CCSc1ccccc1C(=O)[O-]
functional_group
### Instruction: Does the molecule contain a hydroxyl group? COc1cc(/C=C2\NC(=O)NC2=O)cc(Br)c1OCC#N ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccsc1C[C@H](CNC(C(Nc1c(F)cc(cc1)C)=O)=O)C ### Response: Cc1ccc(NC(=O)C(=O)NC[C@H](C)Cc2cccs2)c(F)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C1CC[C@@H](C(=O)N2CCN(C(=O)[C@H]3C[C@H]3c3cccs3)CC2)N1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc2c(ccn(c2cc1)CC(N1C[C@H]2CCCC[NH+]2CC1)=O)=O ### Response: O=C(Cn1ccc(=O)c2ccccc21)N1CC[NH+]2CCCC[C@@H]2C1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CN(Cc1nnc(-c2ccccc2)o1)C(=O)c1cn(Cc2c(F)cccc2F)nn1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a ether group? COCCn1c(C)cc(CN2CCOC3(CCOCC3)C2)c1C ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1ccccc1NC(=O)[C@@H](C)S(=O)(=O)c1ccc2ccccc2n1 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(C(=O)OCc2ccccn2)ccc(cc1)-n1ncnc1 ### Response: O=C(OCc1ccccn1)c1ccc(-n2cncn2)cc1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cn1cc[nH+]c1N[C@H]1C=C[C@H](C(=O)[O-])C1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COCCCC(=O)N[C@H](C)c1cccc(C#N)c1 ### Response: 4
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [11*]S[C@@H]1N=NC(=O)[C@H]2C[C@@H]([13*])NN21 Fragment 2: [5*]Nc1ccc(C)cc1Cl ### Response: COc1ccc([C@@H]2C[C@@H]3C(=O)N=N[C@@H](SCC(=O)Nc4ccc(C)cc4Cl)N3N2)cc1OC
canonicalization
### Instruction: Canonicalize the following SMILES string. C(c1c2c(c(cc1O)C)C(=O)/C(=C/c1ccccc1F)O2)[NH+](C)Cc1ccccc1 ### Response: Cc1cc(O)c(C[NH+](C)Cc2ccccc2)c2c1C(=O)/C(=C/c1ccccc1F)O2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(ccc(cc1)CN1C[C@H](C(N(C(C)C)C2CC2)=O)CC1=O)C ### Response: Cc1ccc(CN2C[C@H](C(=O)N(C(C)C)C3CC3)CC2=O)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1cccc(C)c1C[NH2+]CCCC(=O)N1CCc2ccccc2C1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. N(C(=O)[C@@H](C)[NH+]1CCC(CC1)C(c1ccc(cc1)C)=O)[C@H](CCC)C ### Response: CCC[C@H](C)NC(=O)[C@@H](C)[NH+]1CCC(C(=O)c2ccc(C)cc2)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C[4*] Fragment 2: [5*]Nc1ccc(Br)cc1F ### Response: O=C(C[NH+](Cc1ccco1)[C@H]1CCS(=O)(=O)C1)Nc1ccc(Br)cc1F
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)NNC([6*])=O Fragment 2: [5*]N[C@@H](C)C([8*])(C)C ### Response: C[C@H](NC(=O)NNC(=O)c1cccc([N+](=O)[O-])c1)C(C)(C)c1ccccc1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1COCCC1OCCC(N(c1cc(cc(c1)Cl)Cl)C)=O ### Response: CN(C(=O)CCOC1CCOCC1)c1cc(Cl)cc(Cl)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+]1C[C@H](C)C[C@@H](C)C1 Fragment 2: [3*]OC[C@@H](O)C[4*] ### Response: COc1ccccc1OC[C@@H](O)C[NH+]1C[C@H](C)C[C@@H](C)C1
functional_group
### Instruction: Does the molecule contain a sulfonyl group? Cn1nc(NC(=O)c2cccc(F)c2)c2c1NC(=O)C[C@@H]2c1ccccc1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C(Nc1ccccc1OC(F)(F)F)CCc1c(C)[nH]c(c(C#N)c1C)=O ### Response: Cc1[nH]c(=O)c(C#N)c(C)c1CCC(=O)Nc1ccccc1OC(F)(F)F
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCC[C@@H]1C(=O)n1nnc2ccccc21 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]Oc1ccccc1Cl Fragment 2: [3*]OCC(=O)NNC(=O)[C@@H]([4*])C ### Response: Cc1ccc(O[C@@H](C)C(=O)NNC(=O)COc2ccccc2Cl)cc1C
functional_group
### Instruction: Does the molecule contain a nitro group? CCOCCN(C)C(=O)c1cnc2ccc(C)cn12 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)[C@@H](C)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-] ### Response: 4
canonicalization
### Instruction: Canonicalize the following SMILES string. n1nc(-c2cnc(N3CCC(CC3)C)cc2)oc1-c1ccc(cc1)C ### Response: Cc1ccc(-c2nnc(-c3ccc(N4CCC(C)CC4)nc3)o2)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(ccc(cc1C)C)C[NH+](CC(NCCOC)=O)C ### Response: COCCNC(=O)C[NH+](C)Cc1ccc(C)cc1C
functional_group
### Instruction: Does the molecule contain a amide group? C[C@H]1CCC[NH+]1CC(=O)N1CCN(C)c2ccccc2C1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [15*][C@@H]1CCCC[C@@H]1CO Fragment 2: [3*]OC1CCCC1 ### Response: O=C(N[C@H]1CCCC[C@@H]1OC1CCCC1)N[C@@H]1CCCC[C@@H]1CO
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(NC[C@@H]1C[C@H]1c1ccccc1)C1(O)Cc2ccccc2C1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H](NC(=O)c1nc(Cl)ccc1Cl)c1ccc(Cl)s1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a amide group? CC(C)CNC(=O)[C@H](C)[NH+]1CCC[C@@H]1[C@@H]1CCCCC1=O ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCn1c(NS(=O)(=O)c2cnn(C)c2)nc2cc(Cl)ccc21 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Clc1ccc(-c2nnn(Cc3cccnc3)n2)cc1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a sulfonyl group? CCc1nnc(-c2cc3ccccc3n2CC(=O)NC(C)(C)C)o1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCNc1nnc(S[C@@H](C)C(=O)NCc2ccccc2F)s1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(=O)[C@@H](C)S[C@@H](C(=O)NC1CCCCCCC1)C(C)C ### Response: 4
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COCC[N+]1=C(C)C[C@@H](C(=O)CSc2nccc([O-])n2)[C@H]1C ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*][C@@H](C)c1cc(C)oc1C Fragment 2: [5*][NH2+][C@@H]1CCC[C@H](S(C)(=O)=O)C1 ### Response: Cc1cc([C@H](C)[NH2+][C@@H]2CCC[C@H](S(C)(=O)=O)C2)c(C)o1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(C)(CC(=O)N1CCN(c2[nH+]cccc2)CC1)C ### Response: CC(C)CC(=O)N1CCN(c2cccc[nH+]2)CC1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? Cc1nccn1CC(=O)N1CCCC[C@@H]1CCNC(=O)c1ccccc1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(C)cc(F)cc1NC(C(C)C)=[NH2+] ### Response: Cc1cc(F)cc(NC(=[NH2+])C(C)C)c1
functional_group
### Instruction: Does the molecule contain a ester group? CNC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2COC)CC1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@@H]1(C(NCCCOc2ccc(cc2Cl)Cl)=O)NC(CC1)=O ### Response: O=C1CC[C@H](C(=O)NCCCOc2ccc(Cl)cc2Cl)N1
functional_group
### Instruction: Does the molecule contain a nitro group? COc1ccc([C@H]2[C@@H]3C(=Nc4ncnn42)c2cc(C)ccc2O[C@@H]3c2cccs2)cc1OC ### Response: No
functional_group
### Instruction: Does the molecule contain a amide group? Cc1cnn(CC[NH2+]CCN2CCCC2=O)c1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCN(C[C@@H]1CCCO1)C(=O)Nc1ccc(F)c(C(=O)N(C)C)c1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)Oc3cc(C)[nH]c(=O)c32)cc1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1cc([C@H]2C(C(=O)Nc3ccccn3)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)N1CCCCc2ccccc21 Fragment 2: [5*]Nc1ccc([16*])cc1 ### Response: C[C@H]1CCCCN1C(=O)Cc1ccc(NC(=O)N2CCCCc3ccccc32)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC[C@@H](C#N)NC(=O)COc1cc(Cl)cc(Cl)c1 ### Response: 5
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)CN(Cc1ccccc1)Oc1ccc(Cl)cc1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a aldehyde group? COC[C@@H](C)NC(=O)[C@@H]1CC(=O)N(c2ccccc2Cl)C1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccccc1[C@@H](Nc1ncc(Cl)cc1F)c1[nH+]ccn1C ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. n1(C)c(c[nH+]c1)COc1ccc(Cl)cc1C(C)=O ### Response: CC(=O)c1cc(Cl)ccc1OCc1c[nH+]cn1C
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [10*]N1C(=O)N[C@@]([13*])(C)C1=O Fragment 2: [5*]N([5*])C1=CCCCC1 ### Response: C[C@]1(c2ccc3c(c2)OCO3)NC(=O)N(CC(=O)N(C2=CCCCC2)C2CC2)C1=O
canonicalization
### Instruction: Canonicalize the following SMILES string. C1C[NH+]2C[C@@H](C)N(C[C@H]2C1)c1ncnc(c1C(C)C)Cl ### Response: CC(C)c1c(Cl)ncnc1N1C[C@H]2CCC[NH+]2C[C@H]1C
canonicalization
### Instruction: Canonicalize the following SMILES string. C(c1cc(ccc1)O[C@@H](C)C(=O)Nc1c(C(C)C)cccc1C(C)C)(C)=O ### Response: CC(=O)c1cccc(O[C@@H](C)C(=O)Nc2c(C(C)C)cccc2C(C)C)c1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@H](CNC(=O)c1ccc(N)c([N+](=O)[O-])c1)Oc1ccccc1F ### Response: 2
functional_group
### Instruction: Does the molecule contain a aldehyde group? NC(=O)c1csc(CNc2cccc(O)c2)c1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCN(C(=O)[C@@H]1CCCN(C(=O)OC)C1)[C@H](C)C(C)C ### Response: 4
functional_group
### Instruction: Does the molecule contain a aldehyde group? O=C(CNC(=O)Cc1ccc[nH]1)NCCc1ccccc1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. [O-]C(=O)[C@@H](NC(/C=C/C)=O)Cc1ccc(F)cc1 ### Response: C/C=C/C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)[O-]
canonicalization
### Instruction: Canonicalize the following SMILES string. N(C(=O)c1cc[n+](cc1)[O-])[C@H](c1ccc2OCCOc2c1)C(C)C ### Response: CC(C)[C@H](NC(=O)c1cc[n+]([O-])cc1)c1ccc2c(c1)OCCO2
canonicalization
### Instruction: Canonicalize the following SMILES string. [NH+]12CCN(CC1)[C@H](C2)CN[C@H](c1cc(ccc1)OCC)C ### Response: CCOc1cccc([C@H](C)NC[C@H]2C[NH+]3CCN2CC3)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N(C)CCS(C)(=O)=O Fragment 2: [4*]CCS(C)(=O)=O ### Response: CN(CCS(C)(=O)=O)C(=O)NC[C@@H]1CCCC[NH+]1Cc1ccccc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(C)[C@@](C)(C#N)NC(=O)CSc1nc2cc(Cl)ccc2n1C ### Response: 1
functional_group
### Instruction: Does the molecule contain a halide group? CC(C)(CNC(=O)c1cc(F)cc2[nH]cnc12)c1ccccc1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c12n(c([C@@H](C#N)C(CCc3onc(n3)-c3cscc3)=O)nn2)CCCCC1 ### Response: N#C[C@@H](C(=O)CCc1nc(-c2ccsc2)no1)c1nnc2n1CCCCC2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccc(C(NNc2ncnc(c2N)Nc2cc(ccc2)C)=O)cc1Cl ### Response: Cc1cccc(Nc2ncnc(NNC(=O)c3cccc(Cl)c3)c2N)c1
functional_group
### Instruction: Does the molecule contain a carboxyl group? Cc1cnn(CC(=O)[C@@H](C#N)c2nc([O-])c3ccc(Cl)cc3n2)c1 ### Response: No
functional_group
### Instruction: Does the molecule contain a thiol group? Cc1cc(C[NH2+]CCOCC(F)(F)F)ccc1Br ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COCc1ccccc1[C@H](C[NH3+])N(C)C[C@H]1CCC[NH+]1C ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCC(CC)(CS)CN1CCO[C@H](C)C1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(Cc1cccs1)c1nc(C(F)(F)F)ccc1C[NH3+] ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Brc1cccc(-c2nc(CSc3nnnn3C3CC3)cs2)c1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(C2=NN=C[C@@H]2C(=O)[O-])cc1OC ### Response: 1
functional_group
### Instruction: Does the molecule contain a ether group? CCn1cc[nH+]c1CC(=O)c1ccccc1C ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@H]1CCC[C@@]1(C(=O)[O-])S(=O)(=O)c1cc(F)ccc1F ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OC[C@H]1CCCO1 Fragment 2: [1*]C(=O)c1ccc([16*])cc1 ### Response: CC(C)c1ccccc1NC(=O)c1ccc(OC[C@H]2CCCO2)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COC(=O)C1=C(C)N(c2cccc(Cl)c2)C(=O)/C1=C\c1c(F)cccc1Cl ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]CCCC Fragment 2: [13*][C@@]1(CC)CCC(=O)O1 ### Response: CCCC[C@@]1(CC)CCC(=O)O1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCOC(=O)CCNC(=O)N1CCC[C@H](C(=O)c2ccc3c(c2)OCO3)C1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc(OC)c2c(Cl)ccnc12 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C([C@@H](Sc1n(cnn1)-c1ccccc1)c1ccccc1)N1CCOCC1 ### Response: O=C([C@@H](Sc1nncn1-c1ccccc1)c1ccccc1)N1CCOCC1
functional_group
### Instruction: Does the molecule contain a ketone group? COc1ccccc1OCC(=O)Nc1noc(-c2ccc(Cl)cc2)n1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [15*][C@@H]1CCS(=O)(=O)C1 Fragment 2: [1*]C(=O)c1ccc([16*])cc1 ### Response: Cc1cc(NC(=O)c2ccc(-n3ccnc3)cc2)n([C@@H]2CCS(=O)(=O)C2)n1
functional_group
### Instruction: Does the molecule contain a ester group? CC[C@@H]([NH2+]Cc1cc(Cl)c2c(c1)OCCO2)c1noc(C)n1 ### Response: No
functional_group
### Instruction: Does the molecule contain a sulfonyl group? Cc1cc(C)cc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc4c(c3)oc(=O)n4C)C2)c1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[C@@H](C)Sc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N([5*])C1CC1 Fragment 2: [1*]C(=O)C[8*] ### Response: Cc1ccc(CN(C(=O)C[C@H]2C[NH2+]CCO2)C2CC2)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@@H]1CN(C(=O)NCc2ncc(C)s2)CC[C@H]1c1ccccc1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(ccc(-c2oc3c(n2)cc(cc3Br)OC)c1)OC ### Response: COc1ccc(-c2nc3cc(OC)cc(Br)c3o2)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N[C@H]([8*])CO Fragment 2: [16*]c1ccccc1F ### Response: C/C(=C/C(=O)N[C@@H](CO)c1ccccc1F)c1ccc(F)cc1F
canonicalization
### Instruction: Canonicalize the following SMILES string. Fc1ccc([C@@H]2CN(CCO2)C(NNC(=O)CCC(C)C)=O)cc1 ### Response: CC(C)CCC(=O)NNC(=O)N1CCO[C@H](c2ccc(F)cc2)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(Nc1ccccc1C(=O)N/N=C/c1cccs1)c1ccco1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a amine group? CCOC(=O)N1CCC(NC(=O)[C@H](C)[NH+](C)Cc2ccccc2F)CC1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. O=S(=O)(N1[C@H](Cc2c(cccc2)C1)C(=O)Nc1cc(ccc1C)C)c1ccc(cc1)OC ### Response: COc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)Nc2cc(C)ccc2C)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(Cn1cnc2c(nnn2-c2cccc(Cl)c2)c1=O)Nc1ccccc1 ### Response: 3