task
stringclasses
5 values
input
stringlengths
89
339
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc(SC)cc1 Fragment 2: [1*]C(=O)N1CCN([5*])CC1 ### Response: CSc1ccc(NC(=O)N2CCN(c3ncccc3C#N)CC2)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)C[C@H](C)CC(=O)OCC(N)=O ### Response: 6
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1ccco1 Fragment 2: [14*]c1oc(/N=C/c2ccc(O)cc2O)c(C#N)c1[16*] ### Response: N#Cc1c(/N=C/c2ccc(O)cc2O)oc(-c2ccco2)c1-c1ccco1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [10*]N1CCN([10*])C1=O Fragment 2: [3*]OCC ### Response: CCOc1ccc(N2CCN(CC(=O)N3CCN(CC)CC3)C2=O)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(c(C)c2c(s1)ncnc2SCC(N1C[C@@H](CC[C@H]1C)C(N)=O)=O)C ### Response: Cc1sc2ncnc(SCC(=O)N3C[C@H](C(N)=O)CC[C@H]3C)c2c1C
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc2c(c1)OCO2 Fragment 2: [9*]n1nc([14*])c2sc([14*])nc2c1=O ### Response: O=C(Cn1nc(-c2ccccc2)c2sc(N3CCCC3)nc2c1=O)Nc1ccc2c(c1)OCO2
functional_group
### Instruction: Does the molecule contain a ether group? Cc1cccc(NC(=O)N2CCC3(CC2)OCCO3)c1C ### Response: Yes
functional_group
### Instruction: Does the molecule contain a aldehyde group? Cc1ccc(-c2nc(CC(=O)NCCS(N)(=O)=O)cs2)o1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. O[C@](c1ccc(cc1)F)(CNC(c1c(Cl)cccc1Cl)=O)C ### Response: C[C@](O)(CNC(=O)c1c(Cl)cccc1Cl)c1ccc(F)cc1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCC[C@@H](C)[C@H](O)[C@H](C#N)CC ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccccc1[C@H]1[C@@H](C(=O)Nc2cnn(CC[NH+]3CCCCC3)c2)C1 ### Response: O=C(Nc1cnn(CC[NH+]2CCCCC2)c1)[C@H]1C[C@H]1c1ccccc1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? COc1ccc(C#N)cc1COc1ccc(O[C@@H]2CCCCNC2=O)cc1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc([C@H]2CC(=O)NC(SCC(=O)OC(C)C)=C2C#N)cc1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCc1nsc(N2CCCN(S(=O)(=O)CCC3CC3)CC2)n1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(C(=O)CCC(=O)N2C[C@@H](C)OC[C@@H]2C)cc1F ### Response: 4
canonicalization
### Instruction: Canonicalize the following SMILES string. CN1[C@@H](C[NH+](C)CC1)[C@H](Cc1ncnn1CCC)O ### Response: CCCn1ncnc1C[C@H](O)[C@@H]1C[NH+](C)CCN1C
functional_group
### Instruction: Does the molecule contain a ether group? CCOC(=O)N1CCN([C@@H](C)C(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? Cc1ccc(C[C@H](NC(=O)N(C)C[C@@H](C)O)c2ccccn2)cc1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc(OC)cc1 Fragment 2: [1*]C(=O)C[4*] ### Response: COc1ccc(NC(=O)CSc2ccc(N)cc2C)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc2ncc(C(=O)N3CCCN(C(=O)C(C)(C)C)CC3)n2c1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCc1nnsc1C(=O)N1CCc2nc(NC(=O)c3cccs3)sc2C1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ketone group? CCCCN(CCCC)C(=O)N[C@@H]1CCCc2c1cnn2C ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C[NH+]([5*])C Fragment 2: [16*]c1cccc(Cl)c1 ### Response: Cc1cc(NC(=O)C[NH+](C)Cc2cccc(Cl)c2)on1
canonicalization
### Instruction: Canonicalize the following SMILES string. n1cc(F)ccc1[C@@H](Cc1cccc(O)c1)[NH2+]C ### Response: C[NH2+][C@H](Cc1cccc(O)c1)c1ccc(F)cn1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(C)N(CC)C(=O)c1ccc(=O)n(Cc2ccc(cc2)C)n1 ### Response: CCN(CC)C(=O)c1ccc(=O)n(Cc2ccc(C)cc2)n1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc(OCC(=O)N2CCC[C@H]2c2ccc3c(c2)OCCO3)cc1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC1(Cc2nc3ccccc3[nH]2)OCCO1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1cc([C@](C)(O)CNCc2ccn(-c3ccccc3)n2)c(C)o1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CO[C@H](C)C(=O)N1CCC2(CCC(=O)N(Cc3ccccn3)C2)CC1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. C(NC(=O)N[C@@H](C)c1c(C)noc1C)C(=O)NCC([O-])=O ### Response: Cc1noc(C)c1[C@H](C)NC(=O)NCC(=O)NCC(=O)[O-]
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(C)cc(F)c(c1)C(OC1CCC1)=O ### Response: Cc1ccc(C(=O)OC2CCC2)c(F)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C[4*] Fragment 2: [5*]N(C)S(C)(=O)=O ### Response: C[C@H]1C[C@@H](NC(=O)CN(C)S(C)(=O)=O)CC[NH+]1Cc1ccccc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CNC(=O)c1ccc(NC(=O)Nc2cnn(CC(C)C)c2)c(Cl)c1 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+]1CCNC(=O)[C@H]1[13*] Fragment 2: [4*]Cc1cc(F)cc(F)c1 ### Response: CC(C)[C@@H]1C(=O)NCC[NH+]1Cc1cc(F)cc(F)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1C[C@@H](C)OC[C@H]1C Fragment 2: [3*]OCc1ccncc1 ### Response: COc1cc(CN2C[C@@H](C)OC[C@H]2C)ccc1OCc1ccncc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccc(F)c(F)c1 Fragment 2: [1*]C(=O)C[8*] ### Response: C[C@@H](OC(=O)Cc1ccc(F)c(F)c1)c1ccc([N+](=O)[O-])cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C1N(C[C@H](C(N2CCN(CC2)C([C@H]2CCCO2)=O)=O)C1)Cc1ccccc1 ### Response: O=C1C[C@@H](C(=O)N2CCN(C(=O)[C@H]3CCCO3)CC2)CN1Cc1ccccc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(c1nc(N2CCOCC2)nc(N2CCOCC2)n1)n1cccc1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COC(=O)c1ccc2c(c1)NC(=O)CO2 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cn1c(CNC(=O)[C@H](Oc2ccc(F)c(F)c2)c2ccccc2)n[nH]c1=S ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(/C=C/c1ccsc1)N1CCC(Nc2cccnc2)CC1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@@H]1(c2c(CCC1)cccc2)NC(CN1CCn2c(CC)nnc2C1)=O ### Response: CCc1nnc2n1CCN(CC(=O)N[C@@H]1CCCc3ccccc31)C2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C(=O)N/N=C(/C)CC[8*] Fragment 2: [16*]c1ccccc1 ### Response: C/C(CCc1ccccc1)=N/NC(=O)C(=O)Nc1ccc(Cl)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(NC(=O)c2ccc(=O)n(CC(=O)NC(C)(C)C)n2)ccccc1 ### Response: CC(C)(C)NC(=O)Cn1nc(C(=O)Nc2ccccc2)ccc1=O
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C1c2ccccc2N[C@H](c2ccc(O)c(O)c2)N1c1ccc(Cl)cc1 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C(N)N1CCC(CC1)[NH2+][C@@H]1CCCSc2c1cc(cc2)Cl ### Response: NC(=O)N1CCC([NH2+][C@@H]2CCCSc3ccc(Cl)cc32)CC1
functional_group
### Instruction: Does the molecule contain a nitro group? CCN[C@@H](c1ccc(OC)cc1)C(C)(C)[NH+](C)C ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C[C@@H](C)N[5*] Fragment 2: [1*]C(=O)C([1*])=O ### Response: C[C@H]1C[C@H](C)C[NH+](C[C@@H](C)NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(-c2cc(N(C)CCCN3C(=O)CNC3=O)[nH][nH+]2)cc1 ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(C2(C(=O)NC[C@](C)(O)c3cccs3)CCOCC2)cc1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a ether group? Cn1ccc(C(=O)N(C[C@@H]2CCCO2)c2nc3ccccc3s2)n1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? O=C(Nc1nc2c(s1)COCC2)c1c[nH]c2ccc([N+](=O)[O-])cc12 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCC([8*])[8*] Fragment 2: [1*]C(=O)C[8*] ### Response: O=C(CN1CCSC1=O)NC[C@H](c1ccccc1Cl)c1c[nH]c2ccccc12
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOc1ccc(C(=O)COc2ccc(C#N)cc2OC)cc1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(C(F)F)nc2sc3c(ncn4nc(-c5cccnc5)nc34)c12 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(F)c(ccc1F)N1CC[C@@H](C1)[NH2+]CC ### Response: CC[NH2+][C@H]1CCN(c2ccc(F)cc2F)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Nc1cc(Cl)c(Cl)c2ncccc12 ### Response: 0
functional_group
### Instruction: Does the molecule contain a thiol group? Cc1cc(=O)c(C(=O)O[C@@H](C)[C@@H]2CCOC2)nn1-c1cccc(Cl)c1 ### Response: No
functional_group
### Instruction: Does the molecule contain a amide group? CC(C)Oc1ccc(F)cc1NC(=O)C(=O)N(C)Cc1ccc(F)cc1F ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amide group? C#CCN1CCN(C(=O)CNc2ccc(OC)cc2Cl)CC1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CCCC(C1)S(=O)(=O)[C@@H]1COCC[C@]1(O)C ### Response: C[C@@]1(O)CCOC[C@H]1S(=O)(=O)C1CCCCC1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1[C@@](O[C@H]2C[C@H](S(=O)(C)=O)CCC2)(COCC1)C[NH3+] ### Response: CS(=O)(=O)[C@@H]1CCC[C@@H](O[C@]2(C[NH3+])CCCOC2)C1
functional_group
### Instruction: Does the molecule contain a amine group? CC(C)[C@@H](C#N)N1CCN(C(=O)C[NH+]2CCC[C@@H]2C2CCCC2)CC1 ### Response: No
functional_group
### Instruction: Does the molecule contain a nitrile group? Cc1nnc([C@@H](C)Oc2cccc(I)c2)o1 ### Response: No
functional_group
### Instruction: Does the molecule contain a amide group? CC(C)OCCC(=O)N[C@@H]1C[C@H]2CC[C@]1(C)C2(C)C ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amine group? CCOc1ccccc1-n1nnnc1SCC(=O)Nc1sccc1C#N ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H]1CCN(C(=O)C[C@H](O)c2ccc(Cl)cc2)C[C@H]1O ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(Cc1ccc(Cl)cc1)N/N=C/c1ccc(Br)o1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? COc1ccncc1NC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)cc1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(c1ccccc1-c1ccc(C(F)(F)F)cc1)N1CCCCC1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCn1ccc2cc(S(=O)(=O)N3CCC(C(=O)NCCc4ccccc4)CC3)ccc21 ### Response: 2
functional_group
### Instruction: Does the molecule contain a hydroxyl group? O=C(NCc1ccccc1)C1=C2CCCC[C@@H]2S[C@@H]1NC(=O)[C@@H]1C=C(c2ccccc2O)N=N1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C(c1ccccc1OCC[NH+]1CCC(c2nnc3n2cccc3)CC1)C ### Response: CCc1ccccc1OCC[NH+]1CCC(c2nnc3ccccn23)CC1
functional_group
### Instruction: Does the molecule contain a amide group? CCCCCNC(=O)C1CCN(C(=O)N[C@H](C)c2ccc(C#N)cc2)CC1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H](CNC(=O)Nc1cnn(-c2ncccn2)c1)c1ccc(F)c(F)c1 ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc([C@H]2CSCCN2C(=O)c2ccc(NC(=O)C(C)C)cc2)o1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C(=O)(c1cnccn1)N1CCC(CC1)Nc1cc(CSC)ccn1 ### Response: CSCc1ccnc(NC2CCN(C(=O)c3cnccn3)CC2)c1
functional_group
### Instruction: Does the molecule contain a carboxyl group? CCc1ccc(-c2ccc(C(=O)N3CCS(=O)(=O)C[C@@H]3C)o2)cc1 ### Response: No
functional_group
### Instruction: Does the molecule contain a sulfonyl group? COc1ccc(F)c(NC(=O)c2c(C)c3ccccc3oc2=O)c1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(c1cscn1)N(Cc1cccs1)C12CC3CC(CC(C3)C1)C2 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[NH+]1CCc2c(sc(NC(=O)c3ccccc3F)c2C#N)C1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c12cc(C[NH+](Cc3cc4c(cc3)OCO4)C[C@@H](C)O)c(cc2OCO1)OC ### Response: COc1cc2c(cc1C[NH+](Cc1ccc3c(c1)OCO3)C[C@@H](C)O)OCO2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(CC(=O)Nc2c(ccc([N+]([O-])=O)c2)F)ccc([N+]([O-])=O)c1 ### Response: O=C(Cc1ccc([N+](=O)[O-])cc1)Nc1cc([N+](=O)[O-])ccc1F
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=c1cc(N2CCC3(CC2)OCCO3)[nH]c(=O)n1-c1ccc(Cl)cc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+](C)[C@H]1CCC[C@@H]1S(C)(=O)=O Fragment 2: [4*]Cc1cc(Br)c(O)c(OC)c1 ### Response: COc1cc(C[NH+](C)[C@H]2CCC[C@@H]2S(C)(=O)=O)cc(Br)c1O
canonicalization
### Instruction: Canonicalize the following SMILES string. N(C(c1ccc(Cl)cc1Cl)=O)N=C(C)C ### Response: CC(C)=NNC(=O)c1ccc(Cl)cc1Cl
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[NH2+][C@@H](C)c1cccc([C@@H]2CCCc3cccnc32)c1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a hydroxyl group? COC(C)(C)C[C@@H](C)NC(=O)NC1CCC(O)CC1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1nn(CCCl)c(C)c1C(=O)N[C@@H](CO)CC(C)(C)C ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. N1C([C@](c2c1cccc2)(CC(c1cc([N+]([O-])=O)c(OC)cc1)=O)O)=O ### Response: COc1ccc(C(=O)C[C@]2(O)C(=O)Nc3ccccc32)cc1[N+](=O)[O-]
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCN(CC)S(=O)(=O)c1ccc(Cl)c(C(=O)Nc2nc(C)cs2)c1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CC(NC(/C(C#N)=C(/c2ccc(Cl)c(Cl)c2)[O-])=O)CCC1 ### Response: N#C/C(C(=O)NC1CCCCC1)=C(/[O-])c1ccc(Cl)c(Cl)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. C([C@@H]([NH2+][C@@H](C)c1n(c2ccccc2n1)C)C(=O)N1CCOCC1)C ### Response: CC[C@@H]([NH2+][C@@H](C)c1nc2ccccc2n1C)C(=O)N1CCOCC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C[NH+]([5*])C Fragment 2: [16*]c1ccc(Br)cc1 ### Response: C[NH+](CC(=O)Nc1cc(F)ccc1F)Cc1ccc(Br)cc1
functional_group
### Instruction: Does the molecule contain a phenol group? O=C(Nc1ccc(OC(F)F)cc1)C(=O)N1CCOCC1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccc2cc(ccc2c1)C(=[NH2+])N ### Response: NC(=[NH2+])c1ccc2ccccc2c1
functional_group
### Instruction: Does the molecule contain a ether group? COc1cc(C)cc(C[NH+]2CCN(c3ncccc3F)CC2)c1O ### Response: Yes
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CC[C@]1(C)NN(c2ccccc2)C([S-])=[NH+]1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOc1ccc(NC(=O)Cn2c(=O)n(Cc3cccc(Cl)c3)c(=O)c3ccccc32)cc1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. COc1c(cc(cc1)OC)[C@@H](c1c(csc1)Br)O ### Response: COc1ccc(OC)c([C@H](O)c2cscc2Br)c1