task
stringclasses
5 values
input
stringlengths
89
339
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [13*][C@H]1CCCO1 Fragment 2: [5*]NCc1cccc([16*])c1 ### Response: COCc1cccc(CNC(=O)C[C@H]2CCCO2)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(C)cc(N(CC)CC)ccc1NC(NC(c1ccc(cc1)I)=O)=S ### Response: CCN(CC)c1ccc(NC(=S)NC(=O)c2ccc(I)cc2)c(C)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]CCc1nc([14*])no1 Fragment 2: [5*]NS(=O)(=O)c1ccccc1 ### Response: COC(C)(C)c1noc(CCNS(=O)(=O)c2ccccc2)n1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(csc(n1)NC(c1cc2c(cc1)C(N(C2=O)CCCOC)=O)=O)-c1ccc(cc1)C ### Response: COCCCN1C(=O)c2ccc(C(=O)Nc3nc(-c4ccc(C)cc4)cs3)cc2C1=O
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+](C)C Fragment 2: [1*]C(C)=O ### Response: CCC(CC)[C@H](CNC(C)=O)[NH+](C)C
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1oc(-c2ccccc2)nc1CCNC(=O)c1ccc([S@@](C)=O)cc1 ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(c1ccc([O-])nn1)N1CCC[C@H]1C1CCCC1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a carboxyl group? CCOC(=O)c1cnn(C(=O)OCC)c1N ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. O=C(c1cc(ccc1)C)Nc1cc2n(c(=O)c(=O)n(c2cc1N1CCCCC1)C)C ### Response: Cc1cccc(C(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)c1
functional_group
### Instruction: Does the molecule contain a ether group? CCNC(=O)c1ccc(NCC(=O)Nc2c(C)cc(C)cc2C)nc1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(=O)c1cc(C(=O)N(CC(=O)[O-])C(C)(C)C)n(C)c1 ### Response: 3
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1nccs1 Fragment 2: [8*]Cc1nccs1 ### Response: O=C([O-])C1(Cc2nccs2)CC1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=Cc1ccc(N2CCN(c3ccc(C=O)cc3[N+](=O)[O-])CC2)c([N+](=O)[O-])c1 ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1cc(CC(=O)O[C@@H](C)c2cccc(C#N)c2)ccc1C ### Response: 2
functional_group
### Instruction: Does the molecule contain a thiol group? C[C@@H](NC(=O)CN1C(=O)NC(=O)C1(C)C)c1ccc(F)cc1Cl ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c2c(ncc(n2)N2C[C@H](CCC2)C(=O)Nc2c(cccn2)C)ccc1 ### Response: Cc1cccnc1NC(=O)[C@H]1CCCN(c2cnc3ccccc3n2)C1
functional_group
### Instruction: Does the molecule contain a ketone group? C[C@@H](O/N=C(/N)Cc1cccnc1)C(=O)Nc1ccc(F)c(Cl)c1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. N(c1scnn1)C(CNC(=O)c1cocc1)=O ### Response: O=C(CNC(=O)c1ccoc1)Nc1nncs1
canonicalization
### Instruction: Canonicalize the following SMILES string. C([NH+](C)C[C@H]1CCOC1)c1csc(-c2ccccc2)n1 ### Response: C[NH+](Cc1csc(-c2ccccc2)n1)C[C@H]1CCOC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@](O)(c1ccccc1Br)C1(C#N)CCCCC1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1cccc(NC(=O)[C@H]2COC3(CCN(C(=O)c4ccco4)CC3)N2C(=O)c2ccccc2)c1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. CC(C)CNC(=O)N1C[C@H](CCC1)C(=O)N[C@@H](Cc1ccccc1)C1CC1 ### Response: CC(C)CNC(=O)N1CCC[C@H](C(=O)N[C@@H](Cc2ccccc2)C2CC2)C1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc(c2ncc(c(=O)n2c1)C(OC[C@@H]1CCC[NH+]1CC#C)=O)C ### Response: C#CC[NH+]1CCC[C@H]1COC(=O)c1cnc2c(C)cccn2c1=O
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(-c2csc(NC(=O)COc3ccc([N+](=O)[O-])cc3)n2)c(C)c1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(F)cc2c(N([C@@H](CC2)C)C(CN2C(N(c3ccc(OC)c(OC)c3)CC2)=O)=O)cc1 ### Response: COc1ccc(N2CCN(CC(=O)N3c4ccc(F)cc4CC[C@H]3C)C2=O)cc1OC
canonicalization
### Instruction: Canonicalize the following SMILES string. C1N(c2ncccn2)CCN(C(=O)COC)C1 ### Response: COCC(=O)N1CCN(c2ncccn2)CC1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)(C)NC(=O)C[NH+]1CCC(C[NH2+]C2CCCCC2)CC1 ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1cccc(C)c1OCCC(=O)N[C@@H](C)c1cccc(C#N)c1 ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. C(=O)(NNC(/C=C/c1cccs1)=O)Cc1ccc2ccccc2c1 ### Response: O=C(/C=C/c1cccs1)NNC(=O)Cc1ccc2ccccc2c1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1csc(CC[NH2+]C[C@@H]2C=C[C@@H]([NH3+])C2)n1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc(NC(=O)c2cc(Cl)ccc2OC(C)C)c(OC)c1 ### Response: 0
functional_group
### Instruction: Does the molecule contain a ether group? CCOCC(=O)N1[C@@H]2CC[C@H]1CN(Cc1ccccc1)C2 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C([C@](CC)(C)NC(=O)[C@H]1[C@@H]([NH3+])CCCCC1)O ### Response: CC[C@](C)(CO)NC(=O)[C@@H]1CCCCC[C@@H]1[NH3+]
canonicalization
### Instruction: Canonicalize the following SMILES string. C(C)Cc1n(ccn1)-c1cc(ccc1)[C@H]([NH2+]CC)C ### Response: CCCc1nccn1-c1cccc([C@@H](C)[NH2+]CC)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]C[C@@H]([8*])C Fragment 2: [5*]N(C)C[C@@H]([8*])C ### Response: C[C@@H](CN(C)C(=O)Nc1ccccc1C(=O)N1CCCCC1)c1ccccc1
functional_group
### Instruction: Does the molecule contain a phenol group? CC/C(=C\c1c[nH]c2ncccc12)C[NH2+]C(C)C ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C([O-])c1nc2c(F)cccc2s1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a nitrile group? COc1cc(C#N)cc(I)c1OCC(=O)[O-] ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1noc(C)c1C[C@H](C)NC(=O)c1ccc2[nH]c(=S)oc2c1 ### Response: 3
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(C)C(=O)Nc1cccc(C(=O)Nc2ccc(Cl)cc2)c1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? O=C([O-])[C@@H]1C[C@@H]2CC[C@H]1[NH+]2c1nc[nH+]c2c1CCCCC2 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C=CC[NH+](C)C[C@]1(O)CCCN(CCC2CCCCC2)C1=O ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(CN2CCN(C(=O)[C@]3(C)Oc4ccc(C)cc4N(C)C3=O)CC2)cc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N[C@@H]1CCCC[C@@H]1CC Fragment 2: [5*]N([5*])Cc1cccc(C)n1 ### Response: CC[C@H]1CCCC[C@H]1NC(=O)N(Cc1cccc(C)n1)Cc1cccc(C)n1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(COc2cc(cc(c2)C)C)nc(C(N[C@@H]2CCCC[C@@H]2NC(=O)NCC)=O)cs1 ### Response: CCNC(=O)N[C@H]1CCCC[C@H]1NC(=O)c1csc(COc2cc(C)cc(C)c2)n1
functional_group
### Instruction: Does the molecule contain a sulfonyl group? O=S1(=O)C[C@@H]2NC(=S)N(O)[C@H]2C1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1cc(NC(=O)c2ccc3c(c2)C[C@@H](C)N3S(C)(=O)=O)cc(OC)c1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(C)cc(O[C@@H]2C[C@@](CCC2)(CO)[NH2+]C)c(c1)F ### Response: C[NH2+][C@@]1(CO)CCC[C@H](Oc2cc(C)ccc2F)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC(C)[C@@H](Cl)[C@@H]1CCC[C@H]1C ### Response: 0
functional_group
### Instruction: Does the molecule contain a ether group? O=c1[nH]c(=S)[nH]c([O-])c1/C=N/CCCN1CCOCC1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH2+][C@@H]1COC[C@H]1C[8*] Fragment 2: [5*][NH2+][C@@H]1COC[C@H]1[15*] ### Response: Cc1cc(C[C@@H]2COC[C@H]2[NH2+]Cc2ccc(C(F)(F)F)cc2)on1
functional_group
### Instruction: Does the molecule contain a nitro group? CC1(C)CCC(NC(=O)N[C@H]2[C@H]3CCO[C@@H]3C2(C)C)CC1 ### Response: No
functional_group
### Instruction: Does the molecule contain a carboxyl group? CC(C)[NH+](C)[C@@H]1CC[C@](NC2CC2)(C(N)=O)C1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+](C)C Fragment 2: [1*]C(=O)c1cncc(C)c1 ### Response: CCC(CC)[C@@H](CNC(=O)c1cncc(C)c1)[NH+](C)C
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCC[C@H](C)[NH2+]C[C@H](O)c1c(Cl)cccc1Cl ### Response: 5
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [15*]C1CCCCC1 Fragment 2: [9*]n1c([14*])cn2c3c(=O)n(C)c(=O)n(C)c3nc12 ### Response: COc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2C2CCCCC2)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOc1ccccc1NC(=O)C(=O)N[C@H](C)CC ### Response: 4
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCOCc1ccccc1CNC(=O)N1CC[C@@H]([NH+]2CCCC2)C1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(ccc2c1c(CCNc1ccc(C(=O)N)nn1)c[nH]2)F ### Response: NC(=O)c1ccc(NCCc2c[nH]c3ccc(F)cc23)nn1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1cn2cccnc2n1 Fragment 2: [5*]NCc1ccc([16*])cc1 ### Response: O=C(NCc1ccc(N2CCSCC2)cc1)c1cn2cccnc2n1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COCCn1ccc2ccc(NC(=O)N[C@@H]3CCCc4occc43)cc21 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccccc1 Fragment 2: [1*]C(=O)N([5*])C ### Response: Cc1noc(C)c1N(C)C(=O)NCC[S@@](=O)Cc1ccccc1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(n(Cc2nc(on2)-c2occc2)c2ccccc2n1)COC ### Response: COCc1nc2ccccc2n1Cc1noc(-c2ccco2)n1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1cc(C(=O)N[C@H](c2ccccc2)c2ccc(C)cc2)cc(OC)c1OC ### Response: 0
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c(/C=N/O[C@H]2C(=O)N(Cc3ccccc3)CCC2)ccc(C(OC)=O)c1 ### Response: COC(=O)c1ccc(/C=N/O[C@@H]2CCCN(Cc3ccccc3)C2=O)cc1
functional_group
### Instruction: Does the molecule contain a carboxyl group? CCn1cc[nH+]c1[C@@H]1CCCN(c2[nH+]ccc3ccccc23)C1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cnc(NCc2sccc2C)nc1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cn1ncc2c(N3CCN(CC(=O)NCc4ccc(F)cc4)CC3)ncnc21 ### Response: 3
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C/C(=C/CC[NH3+])c1ccc(Cl)cc1F ### Response: 5
functional_group
### Instruction: Does the molecule contain a amine group? O=C(c1cc2cccc(Cl)c2o1)N1CCC([C@@H](O)c2ccccc2)CC1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CCOC(=O)[C@@]1(CC)O[C@]12CC[C@H](C)C2 ### Response: 2
functional_group
### Instruction: Does the molecule contain a sulfonyl group? Cc1c(C(=O)N[C@@H](C)C[NH+]2CCC[C@H](C)C2)cnn1-c1ccncc1 ### Response: No
functional_group
### Instruction: Does the molecule contain a ester group? O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)c2ccco2)CC1 ### Response: No
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1nc([14*])cs1 Fragment 2: [16*]c1ccccc1F ### Response: C[C@@H](CS(C)(=O)=O)C(=O)Nc1nc(-c2ccccc2F)cs1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CCN2C(=O)CN(C)C(=O)[C@@H]2C1 Fragment 2: [4*]Cc1nc2ccc(F)cc2[nH]1 ### Response: CN1CC(=O)N2CCN(Cc3nc4ccc(F)cc4[nH]3)C[C@H]2C1=O
canonicalization
### Instruction: Canonicalize the following SMILES string. C(Cc1ccc(cc1F)F)(=O)NCc1cc([nH+]cc1)N1CC[NH+](CC1)C ### Response: C[NH+]1CCN(c2cc(CNC(=O)Cc3ccc(F)cc3F)cc[nH+]2)CC1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[C@H](NC(=O)C1CC1)c1nc2ccccc2n1C/C=C/c1ccccc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NC([8*])(C)C Fragment 2: [14*]c1ncc(C)s1 ### Response: Cc1cnc(C(C)(C)NC(=O)c2ccc(NC(=O)C3CC3)cc2)s1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1cccc(F)c1 Fragment 2: [5*][NH+]([5*])CC ### Response: CC[NH+](CC(=O)N1CCN(Cc2ccco2)CC1)Cc1cccc(F)c1
functional_group
### Instruction: Does the molecule contain a ketone group? C[C@H]1CN(c2nc3ccccc3c3nnc(-c4cccs4)n23)CCN1C(=O)c1ccc(F)cc1F ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C(c1cc2ccccc2oc1=O)N(CC[NH+]1CCOCC1)c1nc2c(F)cccc2s1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(/C=C2\NC(=O)N(CC(=O)Nc3ccccc3C(F)(F)F)C2=O)cc1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C([O-])c1ccc(NC(=O)N2CCOCC2)c([N+](=O)[O-])c1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@@H](c1ccc(NC(=O)N)cc1)(NC(c1cc(ccc1O)CC)=O)C ### Response: CCc1ccc(O)c(C(=O)N[C@H](C)c2ccc(NC(N)=O)cc2)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]NCC([8*])[8*] Fragment 2: [16*]c1c[nH]c2ccccc12 ### Response: O=C(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)[C@@H]1COc2ccccc2C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1cc(O)cc(O)c1 Fragment 2: [16*]c1ccccc1 ### Response: O=C(N/N=C/c1cn(Cc2ccc(Cl)cc2)nc1-c1ccccc1)c1cc(O)cc(O)c1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1cccc(C)c1NC(=O)[C@H](C)N1CCN(c2ccc(Cl)cn2)CC1 ### Response: 0
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CCCC(CCC)CC(=O)N1CC[C@@H](C)[C@@H](O)C1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a sulfonyl group? C=CCS(=O)(=O)N1C[C@H]2C[NH2+]C[C@@H]2[C@@H]1CC ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. n1(C)c([nH]c(=O)c2n(c(nc21)N1CCCC1)CC(C)=C)=O ### Response: C=C(C)Cn1c(N2CCCC2)nc2c1c(=O)[nH]c(=O)n2C
functional_group
### Instruction: Does the molecule contain a halide group? COc1ccc(Cl)c(NC(=O)C(=O)N[C@@H]2CCC[C@H]2SC)c1 ### Response: Yes
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC1(C)CN(C(=O)Nc2c(F)cccc2F)CCO1 ### Response: 0
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccc(OCC(=O)N/N=C/c2cc([N+](=O)[O-])c(C)s2)cc1C ### Response: 1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COC(=O)[C@H]1C[NH+](Cc2ccc(OC(F)F)c(F)c2)C[C@@H]1C ### Response: 1
functional_group
### Instruction: Does the molecule contain a amide group? Cc1cc(C)c(NC(=O)C[NH+](CCC#N)CC2CC2)c(C)c1 ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C1N(C(=O)c2ccc(c(c2F)F)F)c2c(cccc2)N(C)C[C@H]1C ### Response: C[C@@H]1CN(C)c2ccccc2N(C(=O)c2ccc(F)c(F)c2F)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1ccccc1[C@H](C)NC(=O)[C@H](C)Sc1nnc(C2CC2)s1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N([5*])C(C)C Fragment 2: [16*]c1ccccc1C ### Response: Cc1ccccc1N1C[C@@H](C(=O)N(Cc2ccccc2)C(C)C)CC1=O
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [15*][C@@H]1CC[C@H]([15*])C1 Fragment 2: [9*]n1nnnc1[14*] ### Response: C[NH+](C)[C@H]1CC[C@@H](NC(=O)N2CCN(c3nnnn3-c3ccccc3)CC2)C1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[C@H]1Oc2ccc(NC(=O)c3ccc(OC)cc3)cc2CN(Cc2ccc(Cl)cc2)C1=O ### Response: 3