task
stringclasses
5 values
input
stringlengths
89
339
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [9*]n1c(S[11*])nc2c(c1=O)SCC2 Fragment 2: [1*]C(=O)C[4*] ### Response: O=C(CSc1nc2c(c(=O)n1-c1ccc(Br)cc1)SCC2)NCc1ccccc1
functional_group
### Instruction: Does the molecule contain a phenol group? Cc1cccc(S(=O)(=O)c2cn(C)c3cc(N4C[C@H](C)C[C@@H](C)C4)c(F)cc3c2=O)c1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC1CCN(c2ccc(Br)nc2)CC1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccc(OC)c(OC)c1 Fragment 2: [10*]N1CCN([10*])C1=O ### Response: COc1ccc(N2CCN(CC(=O)NC3CCCC3)C2=O)cc1OC
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc([16*])cc1 Fragment 2: [15*][C@@H]1CS[C@@H](C)C1 ### Response: C[C@H]1C[C@H](Nc2ccc(SC(F)F)cc2)CS1
functional_group
### Instruction: Does the molecule contain a amine group? CCCc1cc(NC(=O)N(C)[C@H]2CCN(c3ccccc3F)C2=O)n(C)n1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1ccc(-c2cnc(CCC(=O)NCC(C)(C)c3ccncc3)o2)cc1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC[NH+](CCCc1ccccc1C)C[C@@H]1CCOC1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CN1CCc2cc(CN(C[C@@H]3CCCO3)C(=O)NC(=O)C(C)(C)C)ccc21 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@@H]1(OCC)C([C@H]([NH+](Cc2cn(C)c(=O)n(C)c2=O)CCC)C1)(C)C ### Response: CCC[NH+](Cc1cn(C)c(=O)n(C)c1=O)[C@@H]1C[C@H](OCC)C1(C)C
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCc1noc([C@@H](C)[NH+]2CC=C(c3cccc(OC)c3)CC2)n1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CSCc1cccc(NC(=O)N(C)c2c(C)noc2C)c1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C/[NH+]=C(/NCc1cc(C)on1)NCc1cc(Br)cs1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a ether group? CCc1nc2n(n1)[C@@H](CC(=O)Nc1ccccc1OC)C(=O)N2 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1ccc(C(=O)N/C(=C\c2cccc([N+](=O)[O-])c2)C(=O)Nc2ccccc2C(=O)[O-])cc1 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1ccc(NC(=O)N2CCC3(CCCCC3)CC2)cc1S(C)(=O)=O ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. C1C[C@H](C[C@H](N1C(=O)c1c(O)c2OC(C)(C)Cc2cc1)C)C ### Response: C[C@@H]1CCN(C(=O)c2ccc3c(c2O)OC(C)(C)C3)[C@H](C)C1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1cccc(C2=CCN(C(=O)[C@@H](C)NS(C)(=O)=O)CC2)c1 ### Response: 0
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CN(C(=O)c1ccc2c(c1)C(=O)N(C[C@@H]1CCCO1)C2=O)c1ccccc1F ### Response: 2
functional_group
### Instruction: Does the molecule contain a hydroxyl group? COCCN1C(=O)c2ccccc2[C@@H](C(=O)[O-])[C@H]1c1[nH+]ccn1C ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(C(=O)Nc2n(C)ncc2/C(N)=N/O)cc(cn1)C ### Response: Cc1cncc(C(=O)Nc2c(/C(N)=N/O)cnn2C)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]C(F)(F)F Fragment 2: [4*][C@@H](CC)C(=O)[O-] ### Response: CC[C@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)C(=O)[O-]
functional_group
### Instruction: Does the molecule contain a ester group? CC(C)[NH2+]C[C@]1(c2ccccc2Cl)CCC[C@@H]1C ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1cnccc1C#N Fragment 2: [4*]CCCN[5*] ### Response: COc1ccc(Br)c(C(=O)NCCCNc2cnccc2C#N)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1snnc1CC Fragment 2: [5*]N1CCC[C@H]([15*])C1 ### Response: CCc1nnsc1C(=O)N1CCC[C@H](c2nc3c(C)cccc3[nH]2)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)[C@@H]1C[NH+](CC(=O)NC2CCCCC2)CCS1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(c(C(OCC)=O)ccc1C)OC(N(C)C)=S ### Response: CCOC(=O)c1ccc(C)cc1OC(=S)N(C)C
canonicalization
### Instruction: Canonicalize the following SMILES string. c1ccccc1CCNC(c1c([n+](c2c(c(=O)n3c(n2)ccc(C)c3)c1)Cc1ccncc1)N)=O ### Response: Cc1ccc2nc3c(cc(C(=O)NCCc4ccccc4)c(N)[n+]3Cc3ccncc3)c(=O)n2c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CN(C)C(=O)CNC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? FCCC[NH+]1CCC[C@H](c2nncn2C2CC2)C1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(N/N=C\c1ccccc1C(F)(F)F)[C@@H]1CC(=O)N(c2ccccc2)C1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]O[C@H](C)C[4*] Fragment 2: [3*]Oc1ccccc1Cl ### Response: CC[C@H](NC(=O)NC[C@@H](C)Oc1ccccc1Cl)c1nc(C)cs1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CC[NH+]1CCC[C@@H]1CNCc1cnn(-c2ccccc2)c1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C/C(=N\Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C[C@H](O)c1ccccc1)c1ccccc1O ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1nn(C)c(Cl)c1[C@@H]1CCC[NH+]1CCCS(C)(=O)=O ### Response: 0
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[C@H]1C(=O)N2CCCC[C@H]2C(=O)N1CCC(F)(F)F ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C=C(C)C[NH+](CC)Cc1ccc(Cl)c([N+](=O)[O-])c1 ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCNC(=O)c1ccc(C)c(NC(=O)CC2([NH3+])CCC2)c1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(=O)Nc1cc(NC(=O)NC[C@](C)(O)CCC(C)C)ccc1C ### Response: 0
functional_group
### Instruction: Does the molecule contain a amine group? COC(=O)c1[nH]c(C)cc1NS(=O)(=O)c1cc(C)c(F)cc1F ### Response: Yes
functional_group
### Instruction: Does the molecule contain a ether group? CN(Cc1ccc(OC(F)F)cc1)C(=O)Nc1ccccc1S(C)(=O)=O ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1cc([14*])[nH]n1 Fragment 2: [16*]c1ccc(OC)cc1 ### Response: COc1ccc(-c2cc(C(=O)N/N=C(/C)c3ccc(F)cc3)[nH]n2)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]Cc1ccc(OC)cc1 Fragment 2: [7*]C1C(=O)NC(=O)N([10*])C1=O ### Response: COc1ccc(CN2C(=O)NC(=O)/C(=C\c3cnc(-c4ccccc4)nc3)C2=O)cc1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CN(Cc1cccs1)S(=O)(=O)CCc1ccccc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1cccs1 Fragment 2: [1*]C(=O)c1csc([14*])n1 ### Response: C[C@@H](NC(=O)c1csc(-c2cccs2)n1)[C@H]1CCCO1
canonicalization
### Instruction: Canonicalize the following SMILES string. C1[C@@H]([NH+](C)C)C[C@@H](C1)NC(=O)NCCc1ccc2c(c1)CCO2 ### Response: C[NH+](C)[C@@H]1CC[C@@H](NC(=O)NCCc2ccc3c(c2)CCO3)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. C#CCN(C(=O)Nc1ccccc1F)[C@H]1CCS(=O)(=O)C1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=[N+]([O-])c1ccc(-c2nc(CSCc3nnc(C4CC4)o3)co2)cc1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. O=S(c1cc(Cl)ccc1)(=O)NCC1(N2CCOCC2)CCCCC1 ### Response: O=S(=O)(NCC1(N2CCOCC2)CCCCC1)c1cccc(Cl)c1
functional_group
### Instruction: Does the molecule contain a amide group? COc1cn(CC(=O)NCc2ccc3c(c2)OCO3)c(C[NH+]2CCCCC2)cc1=O ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(Nc1ccccc1F)c1ccnc(-c2ccsc2)c1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(=O)N(C)c1cccc(NC(=O)N(CC2CC2)[C@@H](C)c2ccccc2)c1 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Clc1cccc(N2CCCC2)c1C[NH2+][C@H]1CCc2[nH]ncc2C1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccc(I)cc1 Fragment 2: [5*]N[C@H]1CCCCC1(C)C ### Response: CC1(C)CCCC[C@@H]1NC(=O)c1ccc(I)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc2cccc(NCC3CC[NH2+]CC3)c2n1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a amide group? CC(C)[C@@H](C)C(=O)Nc1cnn(CC[NH+]2CCCCC2)c1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)[C@@H]1CSCN1[5*] Fragment 2: [5*]Nc1ccc2ncccc2c1 ### Response: O=C(Nc1ccc2ncccc2c1)[C@@H]1CSCN1C(=O)c1ccc(Cl)cc1
functional_group
### Instruction: Does the molecule contain a ketone group? Cc1ccc2c(C)nc(N3CCC[C@@H](C(=O)N[C@@H]4CS(=O)(=O)C[C@H]4O)C3)nc2c1 ### Response: No
functional_group
### Instruction: Does the molecule contain a ketone group? CC1(C)CCSC[C@H]1N1C(=O)c2cccc(N)c2C1=O ### Response: No
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? C[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCOC1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(N[C@H]1CCCN(Cc2ccccc2)C1=O)N1C[C@H]2CCCC[C@@H]2C1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CNS(=O)(=O)c1cccc(CNC(=O)N(C)[C@H](C)c2ccco2)c1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C(c1ccc(cc1)NC(=O)c1ccccc1C)N/N=C/C=C/c1ccccc1 ### Response: Cc1ccccc1C(=O)Nc1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1
functional_group
### Instruction: Does the molecule contain a ketone group? CC[C@H]1CCC[C@H](NC(=O)CC[S@@](=O)c2ccc3c(c2)OCCO3)C1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(CSc2nnc(-c3ccccc3F)n2C2CC2)cc1F ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC1=C(C)C[C@@H](C(=O)[O-])[C@@H](C(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)C1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[NH2+]C[C@H](C)[C@H](C)n1cccn1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a sulfonyl group? CC(C)CS(=O)(=O)Cc1cc(=O)n2ccccc2n1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC[C@H](C)[C@@H](NS(=O)(=O)c1c(C)cc(C)cc1C)C(N)=O ### Response: 0
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N([5*])S(=O)(=O)c1ccc([N+](=O)[O-])cc1OC Fragment 2: [4*]Cc1ccccc1 ### Response: COc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(Cc1ccccc1)c1nccs1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1ccccc1 Fragment 2: [1*]C(=O)[C@@H]([4*])C ### Response: Cc1cc(NC(=O)[C@H](C)SCc2ccccc2)on1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@@H]1CC[NH+](C/C=C/CS)C1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1nn(C)cc1[C@@H](C)NC(=O)N1CCC([C@H](O)c2ccc(Cl)cc2)CC1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]CC(=O)N=c1[nH]c2ccccc2[nH]1 Fragment 2: [16*]c1cccc(F)c1F ### Response: O=C(Cc1cccc(F)c1F)N=c1[nH]c2ccccc2[nH]1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]OS(=O)(=O)c1cccc([N+](=O)[O-])c1C Fragment 2: [8*]C(C)C ### Response: Cc1c([N+](=O)[O-])cccc1S(=O)(=O)Oc1cccc(C(C)C)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. CC(c1nn(-c2cccc(C(F)(F)F)c2)c(=O)nc1[O-])=O ### Response: CC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)nc1[O-]
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(N2CCN(Cc3cc(=O)oc4cc(O)ccc34)CC2)nc(C(C)C)[nH+]1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C=CCOc1c(Br)cc(CN(C)[C@H]2CC[NH+](C)[C@H](C)C2)cc1OC ### Response: 0
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COCc1ccccc1NCc1ncc(C(C)C)o1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CO[C@@H](C)C(=O)/N=c1\[nH]ccn1Cc1ccc(Br)cc1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. N#CC1(NC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)CCOCC1 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. C1N(C(C)C)C([C@@H](C1)[NH2+][C@H](C)COCC)=O ### Response: CCOC[C@@H](C)[NH2+][C@@H]1CCN(C(C)C)C1=O
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(C(C)(C)C)nn(C)cc1/C=C(\C(c1cc(n(CC(F)(F)F)c1C)C)=O)C#N ### Response: Cc1cc(C(=O)/C(C#N)=C\c2cn(C)nc2C(C)(C)C)c(C)n1CC(F)(F)F
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? Cc1ccc(CNC(=O)Nc2cccc(C(=O)NCCC(N)=O)c2)cc1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=S(=O)(/N=C(\[O-])COCC1CC1)c1ccccc1F ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(C(=O)NC2[C@H](C)CCC[C@H]2C)c(OC)c1OC ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(Nc1sc2c(c1C(=O)N[C@@H]1CCS(=O)(=O)C1)CCCC2)c1ccccc1Br ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1[nH+]cccc1[N-]S(=O)(=O)[C@@H](C)C(=O)[O-] ### Response: 3
functional_group
### Instruction: Does the molecule contain a aldehyde group? O=C1NC([S-])=N/C1=C\c1cccn1-c1ccc([N+](=O)[O-])cc1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@H](O)CN1CCN(C(=O)C[C@H](NC(N)=O)c2cccs2)CC1 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(CS(=O)(=O)C1CCCC1)NCc1cc(F)cc(F)c1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(=O)c1cccc(NC(=O)c2ccc(Cn3nnc4ccccc4c3=O)cc2)c1 ### Response: 2
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[C@@H](C)[C@@H](C)N(C(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1)C1CC1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C(CCn1ncnc1)C(N[C@@H](C1CC1)c1ccc(Cl)cc1)=O ### Response: O=C(CCCn1cncn1)N[C@H](c1ccc(Cl)cc1)C1CC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cnc2c(S(=O)(=O)N[C@@H](C)c3ccccc3Cl)cccc2c1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)[C@@H]1CCC[NH+](C)C1 Fragment 2: [5*]Nc1ccc([16*])c(F)c1 ### Response: C[NH+]1CCC[C@@H](C(=O)Nc2ccc(OC(F)F)c(F)c2)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C)Cc2ccccc21 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C1Nc2[nH]nc(-c3ccccc3)c2[C@H](c2ccc(c(c2)OC)OCc2ccccc2)C1 ### Response: COc1cc([C@@H]2CC(=O)Nc3[nH]nc(-c4ccccc4)c32)ccc1OCc1ccccc1
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C1N(CC(=O)[O-])C(=O)C2(CCCCC2)N1C ### Response: CN1C(=O)N(CC(=O)[O-])C(=O)C12CCCCC2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(C(=O)Nc2c(ccc(c2C)N)C)ccc(cc1)SC ### Response: CSc1ccc(C(=O)Nc2c(C)ccc(N)c2C)cc1