task
stringclasses
5 values
input
stringlengths
89
339
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1cccs1 Fragment 2: [1*]C(=O)[C@H]([4*])C ### Response: CCn1c(S[C@H](C)C(=O)N2CCc3ccccc32)nnc1-c1cccs1
functional_group
### Instruction: Does the molecule contain a amine group? CC(C)CN1C(N)=[NH+]C[C@H]1C[C@@H](C)c1ccccc1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a carboxyl group? CN(C(=O)CCOc1cccc(C(N)=O)c1)[C@H]1CCC[NH+](C)C1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCNC(=O)N1CCc2ccc(NC(=O)N(C)[C@@H]3CCC[C@H](C)C3)cc21 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1ccccc1 Fragment 2: [1*]C(=O)[C@@H](N[5*])C(C)C ### Response: CC(C)[C@H](NC(=O)c1ccco1)C(=O)N1CCN(Cc2ccccc2)CC1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(Cl)cc(-c2nnc(SCC(=O)N/N=C/c3cc(ccc3O)Br)n2C)cc1 ### Response: Cn1c(SCC(=O)N/N=C/c2cc(Br)ccc2O)nnc1-c1cccc(Cl)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NN3C(=O)N[C@](C)(c4ccccc4)C3=O)C2)cc1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(C)n2nc(C)c(C(=O)Nc3cc([N+](=O)[O-])ccc3O)c2n1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CNC(=O)CN1CCC([NH2+]CCc2ccccc2)CC1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C1(N(C([C@H]2[C@H]1C1c3ccccc3C2c2c1cccc2)=O)c1cc(OC(=O)C=C)ccc1)=O ### Response: C=CC(=O)Oc1cccc(N2C(=O)[C@@H]3C4c5ccccc5C(c5ccccc54)[C@H]3C2=O)c1
functional_group
### Instruction: Does the molecule contain a hydroxyl group? O=C(Nc1ccncc1)C1(c2ccccc2)CCC1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)(C)C(=O)N1CSC[C@H]1C(=O)NC[C@](C)(O)c1ccc(F)cc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)n1cc(NC(=O)[C@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)c2ccccc2)cn1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ketone group? Cn1c(SCC(=O)Nc2cccc(C#N)c2)nnc1-c1ccccc1Cl ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. C1(=O)Nc2ccc(C(N[C@@H](c3ccco3)CO)=O)cc2CC1 ### Response: O=C1CCc2cc(C(=O)N[C@H](CO)c3ccco3)ccc2N1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(ccc(c1)[C@H](C1CCCC1)NC(=O)NCCN1C(CCC1=O)=O)F ### Response: O=C(NCCN1C(=O)CCC1=O)N[C@H](c1ccc(F)cc1)C1CCCC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccccc1 Fragment 2: [1*]C(=O)C1CCN([5*])CC1 ### Response: O=C(Nc1ccccc1)C1CCN(C(=O)[C@H]2COc3ccccc3C2)CC1
functional_group
### Instruction: Does the molecule contain a ester group? COc1cc(NC(=O)c2ccccc2SCC#N)cc(OC)c1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+]1CCCCC1 Fragment 2: [4*]CC[C@@H]1CCC[C@@]1([4*])[15*] ### Response: CC[NH2+][C@@]1(C(=O)[O-])CCC[C@H]1CC[NH+]1CCCCC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1nc([14*])cs1 Fragment 2: [16*]c1cc(C)ccc1C ### Response: Cc1ccc(C)c(-c2csc(NC(=O)c3cccnc3)n2)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. N(NC(c1ccccc1)=O)C(COC(=O)c1ccc(c(c1)Cl)Cl)=O ### Response: O=C(COC(=O)c1ccc(Cl)c(Cl)c1)NNC(=O)c1ccccc1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(CNC(=O)c1nc(-c2ccccc2)n(-c2ccccc2)n1)Nc1ccc(F)c(F)c1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [13*][C@@H]1CCCO1 Fragment 2: [1*]C(=O)C(C)(C)C ### Response: CC(C)(C)C(=O)Nc1nnc([C@@H]2CCCO2)s1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1cc(C(=O)NCC(=O)Nc2ccc(C(=O)c3nccn3C)cc2)c(C)o1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a amide group? COC[C@H]1CCC[NH+](Cc2cc(C)n(Cc3ccco3)c2C)C1 ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C([O-])C1CCN(c2cc(C(F)(F)F)cc(Cl)n2)CC1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a hydroxyl group? C[NH2+][C@@H](c1cccc(Cl)c1Cl)[C@@H]1CSCCS1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCC[8*] Fragment 2: [1*]C(=O)C[4*] ### Response: O=C(COc1cc(Cl)ccc1Cl)NCCc1ccccn1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@@H](NC(=O)C[C@H]1Sc2ccccc2NC1=O)c1cccnc1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ether group? Cc1cc(S(=O)(=O)NCCOc2ccc3nnc(-c4ccccc4)n3n2)ccc1F ### Response: Yes
functional_group
### Instruction: Does the molecule contain a nitro group? Cc1cccc(N2CCN(C(=O)CCNS(=O)(=O)c3cccc4nsnc34)C[C@H]2C)c1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc(OC)c(-c2cc(C(=O)N3CCCSC[C@H]3C[NH+]3CCCCC3)n(C)n2)c1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a sulfonyl group? CC1(C)CSC[C@H](Nc2cc(Cl)ccc2-n2cccn2)C1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COCCc1noc(Cn2cnc3ccccc32)n1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CNC(=O)[C@H]1CCCC[C@@H]1[NH2+][C@@H](C)CC(=O)Nc1ccc(Cl)cc1 ### Response: 4
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C(NNC([C@H]1CS(CC1)(=O)=O)=O)c1cc(ccc1C)C ### Response: Cc1ccc(C)c(C(=O)NNC(=O)[C@@H]2CCS(=O)(=O)C2)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccc(CCNC(=O)COc2cc3c(cc2)CCC3)s1 ### Response: O=C(COc1ccc2c(c1)CCC2)NCCc1cccs1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1[C@@H](N=NC=1C(C)C)C(N/N=C(/C)c1cccs1)=O ### Response: C/C(=N/NC(=O)[C@H]1C=C(C(C)C)N=N1)c1cccs1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc(C)c([C@H]([NH3+])CCCCC(=O)[O-])c1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)CC[NH+](C1CCCC1)[C@@H]1CCC[C@@H]1[NH3+] ### Response: 4
canonicalization
### Instruction: Canonicalize the following SMILES string. CC(C)(C)OC(N1C[C@@H]2C(C[C@@H]2CC1)=O)=O ### Response: CC(C)(C)OC(=O)N1CC[C@H]2CC(=O)[C@H]2C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CN(Cc1ccccc1F)C(=O)CNc1ccc(Br)cc1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(C(=O)NNC(=O)c2cccc3ccccc23)c(C)o1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. C([NH2+][C@H](c1c(cco1)C)C)CCC(=O)N1CCN(c2ccccc2)CC1 ### Response: Cc1ccoc1[C@H](C)[NH2+]CCCC(=O)N1CCN(c2ccccc2)CC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOc1cccc2c1OCC(C(=O)N(CC)[C@H]1CC([O-])=NC1=O)=C2 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc(CN2C(=O)O[C@H](c3ccc(NC(=O)c4ccccc4F)cc3)[C@H]2C(=O)NC2CC2)cc1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ester group? CCOC(=O)c1c(C)[nH]c(C(=O)CSc2nnc3cc(C)c4ccccc4n23)c1C ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC[C@](C)(C(=O)[O-])[C@@H]1CCO[C@]2(CCSC2)C1 ### Response: 5
canonicalization
### Instruction: Canonicalize the following SMILES string. CC(C)(C)OC(N1CC[C@](C/C=C/C)(C([O-])=O)C1)=O ### Response: C/C=C/C[C@]1(C(=O)[O-])CCN(C(=O)OC(C)(C)C)C1
functional_group
### Instruction: Does the molecule contain a ketone group? CCCc1nc2sc3c(SCC(=O)Nc4ccccn4)ncnc3c2c2c1CCCC2 ### Response: No
functional_group
### Instruction: Does the molecule contain a ether group? CCNC(=O)N(CC1CCC1)[C@@H](C)c1ccccc1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cccc(c1SC(F)F)NC(=O)CN1C([C@@H]2[C@H]([C@@H]3C=C[C@H]2C3)C1=O)=O ### Response: O=C(CN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2C1)Nc1ccccc1SC(F)F
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(OCCNC(=O)c2ccc(N3CCOCC3)cc2)cc1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. O=c1c(Cl)c(Cl)cnn1-c1ccc(cc1)S(=O)(N[C@H]1[C@]2(C(C)([C@@H](C1)CC2)C)C)=O ### Response: CC1(C)[C@@H]2CC[C@@]1(C)[C@H](NS(=O)(=O)c1ccc(-n3ncc(Cl)c(Cl)c3=O)cc1)C2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(C)[C@@H](CNC(=O)c1cn(-c2ccccc2)nc1-c1cccs1)c1cccs1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCCCc1nnc(SCC(=O)Nc2ncc(Br)cc2Br)[nH]1 ### Response: 4
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(=O)N[C@@H](C)c1nc2ccccc2n1CCOc1ccc(C)c(C)c1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C([C@@H](c1ccccc1F)[NH2+]CCCF)C=C ### Response: C=CC[C@H]([NH2+]CCCF)c1ccccc1F
functional_group
### Instruction: Does the molecule contain a ketone group? CCCOc1ccc(NC(=O)c2ccc(NC(=O)C3CC3)cc2)c(C)c1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOCCN(C)C(=O)c1cnc2ccc(C)cn12 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C[C@@H]([8*])O Fragment 2: [5*]N[C@@H]1CCOc2ccc(Br)cc21 ### Response: O[C@@H](CN[C@@H]1CCOc2ccc(Br)cc21)c1ccncc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]Cc1ccc2c(c1)CCC2 Fragment 2: [15*]C1([15*])C[NH2+]C1 ### Response: c1ccc(CC2(Cc3ccc4c(c3)CCC4)C[NH2+]C2)cc1
functional_group
### Instruction: Does the molecule contain a amide group? CN(C(=O)[C@@H]1CSCN1C(=O)C(C)(C)C)C1CCOCC1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@H](C)NC(=O)COc1ccc(F)cc1 ### Response: 4
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Fc1ccc(OC2CC[NH+](Cc3ccco3)CC2)c(F)c1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+](C)CCC#N Fragment 2: [1*]C(=O)C[NH+]([5*])C ### Response: C[NH+](CCC#N)CC(=O)Nc1ccc(Oc2ccccc2)cc1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CO[C@]1(C)C[C@H](NC(=O)N2CCOC[C@@H]2C2CC2)C1(C)C ### Response: 0
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [13*][C@H]1OCC[C@H]1[15*] Fragment 2: [16*]c1ccc(Cl)c(F)c1 ### Response: O=C(NC(CO)CO)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
functional_group
### Instruction: Does the molecule contain a amide group? CCc1cccc(C)c1NC(=O)CCn1c(=O)oc2ccccc21 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(NC[C@@H]1CCC[NH+](CC2=c3ccccc3=[NH+]C2)C1)[C@H]1NN=C2C=CC=C[C@H]21 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(NC(=[NH2+])Nc2ccc(cc2)S(Nc2nc(C)ccn2)(=O)=O)nc(cc(C)n1)C ### Response: Cc1cc(C)nc(NC(=[NH2+])Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)n1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(C(Nc1ccc(cc1Cl)C)=O)OC(=O)c1c2ccccc2ncc1 ### Response: Cc1ccc(NC(=O)COC(=O)c2ccnc3ccccc23)c(Cl)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(C(=O)N2CCC(c3nc(NC(C)C)ncc3-c3cccnc3)CC2)on1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a amide group? COc1ccc(Cl)cc1NC(=O)NC1CCC1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc(ccc1)[C@H](C(Nc1ccc(cc1)C)=O)N1CCN(C(=O)C1)CCOC ### Response: COCCN1CCN([C@@H](C(=O)Nc2ccc(C)cc2)c2ccccc2)CC1=O
functional_group
### Instruction: Does the molecule contain a nitro group? Cc1nc(C[NH+](C)[C@H](C)c2ccc(C(=O)[O-])o2)cs1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. n1c(-n2nccc2)c(ccc1)NC(=O)C(NC[C@@H](OC)c1ccccc1)=O ### Response: CO[C@H](CNC(=O)C(=O)Nc1cccnc1-n1cccn1)c1ccccc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(=O)N[C@H](C(=O)NC[C@@H](c1ccccc1)[NH+](C)C)C(C)C ### Response: 4
functional_group
### Instruction: Does the molecule contain a carboxyl group? Cc1ccc(NCc2cc(C#N)cs2)c(F)c1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(-c2nc3ccccc3n2CCNC(=O)Nc2ccc3c(c2)OCCO3)cc1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(CSCC(F)(F)F)N[C@H](C1CCCC1)C(F)(F)F ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C1N([C@H](c2nc(no2)C2CC2)C)CCc2ccccc12 ### Response: C[C@@H](c1nc(C2CC2)no1)N1CCc2ccccc2C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CCc2ccccc21 Fragment 2: [8*]Cc1ccccc1 ### Response: C[C@H]1Cc2nc(SCC(=O)N3CCc4ccccc43)n(Cc3ccccc3)c(=O)c2S1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? O=C(NC[C@H](c1cccs1)N1CCOCC1)Nc1cccc(Cl)c1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a thiol group? CC(C)(C)c1ncc(NC(=O)c2cc(F)c(F)cc2[N+](=O)[O-])cn1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(CNC(=O)c2ccc(NC(=O)C3CC3)s2)cc1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)(O)CNC(=O)[C@H]1C=C[C@@H]([NH3+])C1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CN1CC[C@H](NC(=O)c2cnc([C@H]3CCCO3)s2)C1=O ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(c(C(=O)N(CC)[C@H]2CS(=O)(CC2)=O)ccc(c1)Cl)Cl ### Response: CCN(C(=O)c1ccc(Cl)cc1Cl)[C@@H]1CCS(=O)(=O)C1
functional_group
### Instruction: Does the molecule contain a thiol group? CS(=O)(=O)N1CCC(C(=O)N2CCC(c3cccs3)CC2)CC1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCNc1nc2c(s1)[C@@H](c1ccc(Cl)c(Cl)c1)CC(=O)N2 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@@H]1C[C@@H](O)[C@@]2(C)C(C(=O)[O-])=CCC[C@@H]2[C@@]1(C)CCC1=C[C@H](O)OC1=O ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1ccccc1 Fragment 2: [1*]C(=O)[C@H]1CC(=O)Nc2nc(S[11*])nn21 ### Response: CC(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(SCc4ccccc4)nn32)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Fc1cccc(F)c1CN1CCN(c2cccc(C(F)(F)F)c2)CC1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COC(=O)C1=C(CSc2n[nH]c(N)n2)[C@H](C(=O)OC)[C@@H](N)S1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[NH+](CC)[C@H](CNC1=NS(=O)(=O)c2ccccc21)c1ccsc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [15*][C@H]1CCC[C@H](C)C1 Fragment 2: [3*]O[C@H]1CCC[C@H](C)C1 ### Response: Cc1cc(F)cc(NC[C@@H](O)CO[C@H]2CCC[C@H](C)C2)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1noc(C)c1S(=O)(=O)N1CCc2sccc2C1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C([O-])c1cccc(N2NC(=O)[C@H]3CC=CC[C@H]3C2=O)c1 ### Response: 0
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(CCNC(=O)c2cccc3c2NC(=O)C3)cc1OC ### Response: 2