task
stringclasses
5 values
input
stringlengths
89
339
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [9*]n1c(=O)n(C)c2ncccc21 Fragment 2: [5*]Nc1ccc(OC)nc1 ### Response: COc1ccc(NC(=O)Cn2c(=O)n(C)c3ncccc32)cn1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1cnccc1C Fragment 2: [16*]c1cnccc1C ### Response: Cc1ccncc1NC(=O)NCCOc1ccccc1C
functional_group
### Instruction: Does the molecule contain a amine group? O=C1c2ccccc2C(=O)c2sc3c(Cl)c(=O)n(-c4ccccc4)c-3nc21 ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1cc(-c2cccc(-c3cc[nH]n3)c2)ccc1NC(=O)c1cccnc1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ketone group? Cc1nc2c(=O)n(CC(=O)NCc3cccs3)nc(-c3cccs3)c2s1 ### Response: No
functional_group
### Instruction: Does the molecule contain a ether group? O=C([O-])[C@@H]1CC[C@@H](CNC(=O)N2CC[NH2+]CC2)O1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCN(CC)S(=O)(=O)c1cc(C(=O)/N=c2/sccn2C)n(C)c1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(NC(=O)Cc2csc(NC(=O)C(C)(C)C)n2)cc1Cl ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C[C@]1(c2ccccc2F)C[NH+]=C(N)N1C[C@H]1CCCO1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]1C[C@H](CC(=O)N(C2CCC(O)CC2)S(C)(=O)=O)CC(C)(C)C1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc2c(c1)[C@H]([NH2+]C[C@@](C)(O)C[NH+](C)C)CC2 ### Response: 3
functional_group
### Instruction: Does the molecule contain a nitrile group? O=C(C[NH+]1CC(c2nc(-c3cccs3)no2)C1)NCc1ccc2c(c1)OCO2 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1ccccc1CNC(=O)[C@H](C)C1CCN(S(=O)(=O)c2cccs2)CC1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1cc(C)cc(C)c1 Fragment 2: [3*]OCC ### Response: CCOC(=O)[C@@H]1CS[C@H](CC(=O)Nc2cc(C)cc(C)c2)C(=O)N1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N[C@H](C)C[8*] Fragment 2: [16*]c1ccc(S(N)(=O)=O)cc1 ### Response: CC(C)c1ccc(C[C@@H](C)N[C@H](C)c2ccc(S(N)(=O)=O)cc2)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. CS(O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(O1)C)(=O)=O ### Response: CC1(C)O[C@H]2O[C@H]([C@H]3COC(C)(C)O3)[C@H](OS(C)(=O)=O)[C@H]2O1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C1C[C@@H](C)O[C@H](C)C1 Fragment 2: [5*]N1CCC(CC)(CO)CC1 ### Response: CCC1(CO)CCN(C(=O)C2C[C@@H](C)O[C@H](C)C2)CC1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC[C@@H](C(=O)NCCn1c(C)cc(C)nc1=O)n1cccn1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)N1CCN([5*])CC1 Fragment 2: [5*]NCc1cccc(Br)c1 ### Response: O=C(NCc1cccc(Br)c1)N1CCN(CCc2ccccc2)CC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [15*][C@@H]1CCC[C@H](C)C1 Fragment 2: [1*]C(=O)C1CC[NH+]([5*])CC1 ### Response: C[C@H]1CCC[C@@H]([NH+]2CCC(C(=O)Nc3ccc(Cl)cn3)CC2)C1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(I)ccc(nc1)NC(=O)CSc1nnnn1-c1ccccc1 ### Response: O=C(CSc1nnnn1-c1ccccc1)Nc1ccc(I)cn1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCn1c(C)nn(C[NH+]2CCC(C(=O)NC(C)C)CC2)c1=S ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(cc(cc1)[C@@H](NC(Cn1ccnc1)=O)c1ccccc1)Cl ### Response: O=C(Cn1ccnc1)N[C@@H](c1ccccc1)c1cccc(Cl)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCSCCC(=O)N1CCN(Cc2ccc(Cl)cc2)CC1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(N2CCO[C@@H](C(N)=S)C2)n2ncnc2n1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. c1cc(CN2CC[NH+](Cc3ccc4c(c3)OCCO4)CC2)no1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccc(cc1)NC(c1ccccc1OCC(=O)Nc1cc(F)c(C)cc1)=O ### Response: Cc1ccc(NC(=O)COc2ccccc2C(=O)Nc2ccccc2)cc1F
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? NC(=O)c1c(O)cc(Br)c(O)c1Br ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(S(=O)(=O)NCC[C@@H](O)c2ccccc2)cc1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCc1nc2n(n1)C[C@H]([NH2+]Cc1nc(-c3ccccn3)no1)CC2 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C(COc1cc(C)c(Br)c(c1)C)CC(NN)=O ### Response: Cc1cc(OCCCC(=O)NN)cc(C)c1Br
functional_group
### Instruction: Does the molecule contain a ether group? CCOC(=O)[C@@H]1C(=O)CO[C@H]1C ### Response: Yes
functional_group
### Instruction: Does the molecule contain a ketone group? Cc1ccc(C)c(C(=O)[C@H](C)Sc2nnc(-c3ccoc3C)o2)c1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1cc(=O)n(CCC(=O)Nc2ccc3c(c2)N(C)C(=O)CO3)c2ccccc12 ### Response: 0
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]CCSC Fragment 2: [9*]n1cnc2ccccc21 ### Response: CSCC[NH2+]C1CCN(c2ccc(-n3cnc4ccccc43)cc2)CC1
functional_group
### Instruction: Does the molecule contain a ether group? CCOC(=O)CCc1c(C)c2ccc3c(c2oc1=O)C[NH+]([C@]1(C)CCS(=O)(=O)C1)CO3 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(C)[C@@H](NC(=O)CN1CCS(=O)(=O)CC1)c1nc2ccccc2[nH]1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(CN(c2cc(C#C)ccc2)C(=O)c2occc2)occ1 ### Response: C#Cc1cccc(N(Cc2ccco2)C(=O)c2ccco2)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccccc1F Fragment 2: [16*]c1ccccc1F ### Response: C#CCN(C(=O)Nc1ccccc1F)[C@H]1CCS(=O)(=O)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CN(C)C(=O)/C(=C\c1ccc([N+](=O)[O-])o1)NC(=O)c1ccccc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1nc(SC)ncc1Cl Fragment 2: [5*]N1CCCC1 ### Response: CSc1ncc(Cl)c(C(=O)NCc2ccc(N3CCCC3)cc2)n1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(C(=O)Nc2nc3CCCCc3s2)cc2c(c1Cl)OCCO2 ### Response: O=C(Nc1nc2c(s1)CCCC2)c1cc(Cl)c2c(c1)OCCO2
functional_group
### Instruction: Does the molecule contain a amine group? Nc1cccc(Br)c1Cn1cc(Cl)c(=O)[nH]c1=O ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(n(nc1C)C[C@@H](CNC(=O)NCCO)C)C ### Response: Cc1cc(C)n(C[C@H](C)CNC(=O)NCCO)n1
functional_group
### Instruction: Does the molecule contain a amine group? COc1ccc(O[C@@H](C)CNc2cc(Cl)nc(C)n2)cc1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(Cl)c(cc2c(N3CCCCCC3=NS2(=O)=O)c1)C(NCc1cccc(Cl)c1)=O ### Response: O=C(NCc1cccc(Cl)c1)c1cc2c(cc1Cl)N1CCCCCC1=NS2(=O)=O
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(c([O-])coc(c1)C[NH+]1CCCC[C@@H]1C)=O ### Response: C[C@H]1CCCC[NH+]1Cc1cc(=O)c([O-])co1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCN1C(=O)[C@@H](CC(=O)NC(C)C)Sc2ncccc21 ### Response: 0
functional_group
### Instruction: Does the molecule contain a amine group? Cc1sc2nc(C[NH+]3CCC[C@H](Nc4ccccc4)C3)nc(N)c2c1C ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. n1(c(SCC(=O)Nc2c(cccc2F)F)nnc1[C@H](NC(c1ccccc1F)=O)C)C ### Response: C[C@@H](NC(=O)c1ccccc1F)c1nnc(SCC(=O)Nc2c(F)cccc2F)n1C
functional_group
### Instruction: Does the molecule contain a hydroxyl group? CCOCCO[C@H]1CCN(Cc2cnc3cnccn23)C1 ### Response: No
functional_group
### Instruction: Does the molecule contain a amide group? COCCn1ccc2ccc(NC(=O)NCCc3ccccn3)cc21 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C1(CCCCC1)N1C(N=C([O-])/C(=C\c2cn(CC(N3CCCC[C@@H]3C)=O)c3c2cccc3)C1=O)=O ### Response: C[C@H]1CCCCN1C(=O)Cn1cc(/C=C2/C(=O)N(C3CCCCC3)C(=O)N=C2[O-])c2ccccc21
ring_counting
### Instruction: Count the six-membered rings in the following molecule. O=C(CCc1ccsc1)N1CCCC[C@@H]1c1nc[nH]n1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc2nc(N)sc2c(C)c1NC(=O)COc1c(C)cc(Br)cc1Br ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N[C@H](C)COC Fragment 2: [1*]C(=O)C[4*] ### Response: COC[C@@H](C)NC(=O)C[NH+]1CCc2sc(-c3csc(C)n3)cc2C1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCOc1ccc(NC(=O)N2CCOC[C@H]2C2CC2)cc1C ### Response: 0
functional_group
### Instruction: Does the molecule contain a amine group? C[S@](=O)Cc1cccc(C(=O)Nc2cnn(Cc3ccccc3)c2)c1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCCN[5*] Fragment 2: [5*]NC[C@H]1CCC[C@@H]1O ### Response: O=C(NCCNC(=O)c1cccnc1)NC[C@H]1CCC[C@@H]1O
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(c(C(C)C)ccc1)NC(C(N1CCNC(=O)C1)=O)=O ### Response: CC(C)c1ccccc1NC(=O)C(=O)N1CCNC(=O)C1
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C1CC[C@@H](C(=O)N2CCCCC2)[C@H](N1c1ccc(C)cc1)c1cccs1 ### Response: Cc1ccc(N2C(=O)CC[C@@H](C(=O)N3CCCCC3)[C@H]2c2cccs2)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[C@](C)([NH3+])C(=O)N(C)Cc1ccc(Br)o1 ### Response: 4
functional_group
### Instruction: Does the molecule contain a ether group? C[NH+](CC[C@@H]1CCOC1=O)C1CCC(CO)CC1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCc1cccc(Br)c1 Fragment 2: [16*]c1ccc(C)cc1 ### Response: Cc1ccc(-c2[nH]ncc2C(=O)NCc2cccc(Br)c2)cc1
functional_group
### Instruction: Does the molecule contain a ether group? COc1ccc(C)cc1NC(=O)C[NH+](C)Cc1cccc(Cl)c1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OCC Fragment 2: [1*]C(=O)c1ccc([16*])cc1 ### Response: CCOc1ccc(C(=O)N(c2ccc(C#N)cc2)C2CC2)cc1
functional_group
### Instruction: Does the molecule contain a halide group? CCn1cc(-c2cc(C(F)F)c3c(C)noc3n2)c(C)n1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amine group? Cc1ccc(-c2csc3nc(Cn4cc(C(F)(F)F)ccc4=O)[nH]c(=O)c23)s1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@H](C)(NS(=O)(=O)C)C(=O)Nc1c(cccc1)N1CCCCC1 ### Response: C[C@@H](NS(C)(=O)=O)C(=O)Nc1ccccc1N1CCCCC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)CO[C@H](C)c1noc(CN2C[C@@H](C)OCC2(C)C)n1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc([C@H]2CSCCN2C(=O)c2ccc(NC(=O)C(C)C)cc2)o1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c2n([C@@H](C[C@@H](N2)c2ccco2)C(F)(F)F)nc1C(=O)Nc1c(c(C)ccc1)C ### Response: Cc1cccc(NC(=O)c2cc3n(n2)[C@H](C(F)(F)F)C[C@H](c2ccco2)N3)c1C
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc2c(c1)OCO2 Fragment 2: [1*]C(=O)c1sc2nc3c(cc2c1N)CN(C)CC3 ### Response: CN1CCc2nc3sc(C(=O)Nc4ccc5c(c4)OCO5)c(N)c3cc2C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CNC(=O)[C@H]1CCCN(Cc2nc3c(s2)C[C@H](C)CC3)C1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCCn1cc(CNC(=O)[C@H]2CCCCC[NH+]2C)cn1 ### Response: 3
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: [4*]Cc1ccnn1C ### Response: C[C@H]1CN(C[C@@H]2CCC[NH+]2Cc2ccnn2C)C[C@H](C)O1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1cccc(CN2CCc3nnc(CCc4ccccc4)n3CC2)c1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccc(cc1[N+](=O)[O-])CNc1nnnn1CC=C ### Response: C=CCn1nnnc1NCc1cccc([N+](=O)[O-])c1
canonicalization
### Instruction: Canonicalize the following SMILES string. C(c1ccc(OC)cc1)C(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@H](C2)C)CC1 ### Response: COc1ccc(CC(=O)N2CCN(S(=O)(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1
functional_group
### Instruction: Does the molecule contain a thiol group? C[C@H]1CCCC[NH+]1CC(=O)N(C)c1nc2ccccc2s1 ### Response: No
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CS(=O)(=O)Cc1ccc(C(=O)N(Cc2ccccc2F)C2CC2)cc1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Fc1ccc(COc2ccc(Br)cc2CNn2c(-c3ccncc3)n[nH]c2=S)cc1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a ketone group? CCCN(CC(=O)NC)C(=O)[C@H]1CCCN(C(=O)NC2CCCC2)C1 ### Response: No
functional_group
### Instruction: Does the molecule contain a amide group? CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1CC(=O)N(CCc2ccccc2)C1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1ccc([14*])o1 Fragment 2: [5*]Nc1nc2ccccc2o1 ### Response: O=C([O-])c1ccc(CNc2nc3ccccc3o2)o1
canonicalization
### Instruction: Canonicalize the following SMILES string. c12c(C[C@H]3[N+]4(Cc5ccccc5)CCC(C3)CC4)cccc2cccc1 ### Response: c1ccc(C[N+]23CCC(CC2)C[C@H]3Cc2cccc3ccccc23)cc1
functional_group
### Instruction: Does the molecule contain a amide group? Cc1ccc(C(=O)OCc2csc(-c3ccccc3)n2)s1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(C)cc1NC(=O)C(=O)N[C@H]1C[C@@H]1C1CCCCC1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1cc(O)c(C(C)C)cc1[N-]S(=O)(=O)c1c[nH]c2ncccc12 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1cccc(-c2nc(CC(=O)NC3(C#N)CCCCC3)cs2)c1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. [NH3+]C[C@H]1CCC[C@H]1N1CCOCC1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COC(=O)/C=C/N(C)[C@H]1CCC[C@@H](C)C1 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CSC[C@H](C)C(=O)NC1CCN(C(=O)CCc2ccccc2)CC1 ### Response: 0
functional_group
### Instruction: Does the molecule contain a carboxyl group? O=C(c1ccc(-n2ccnn2)cc1)N1CCc2ccc([N+](=O)[O-])cc21 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CN1C(=O)c2cc(NC(=O)Cn3cc(Br)cn3)ccc2Oc2ncccc21 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCC[NH2+][C@H](C)c1ccc(N2CCNC(=O)C2)cc1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCCNC(=O)C[NH+]1CC[C@]2(O)CCCC[C@@H]2[C@@H]1c1ccc(OC)cc1OC ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]Cn1c(=O)c2ccccc2n([9*])c1=O Fragment 2: [5*]NCc1ccccc1 ### Response: O=C(Cn1c(=O)n(Cc2nc(-c3ccccc3)no2)c(=O)c2ccccc21)NCc1ccccc1
functional_group
### Instruction: Does the molecule contain a amine group? C[C@@H](O)[C@H]1N[C@]2(C(=O)Nc3ccc(Cl)cc32)[C@@H]2C(=O)N(Cc3ccc(F)cc3)C(=O)[C@H]12 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1ccc(C)o1 Fragment 2: [1*]C(=O)CC[8*] ### Response: CC[C@H](C)NC(=O)c1ccc(NC(=O)CCc2ccc(C)o2)cc1