task
stringclasses
5 values
input
stringlengths
89
339
canonicalization
### Instruction: Canonicalize the following SMILES string. N([C@H](C)c1c(C)ccc(c1)C)C(c1ccc(c(C)c1)[N+](=O)[O-])=O ### Response: Cc1ccc(C)c([C@@H](C)NC(=O)c2ccc([N+](=O)[O-])c(C)c2)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ncnc2onc(C)c12 Fragment 2: [4*]Cc1nc2ccc(OC)cc2[nH]1 ### Response: COc1ccc2nc(CNc3ncnc4onc(C)c34)[nH]c2c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]C[C@H](C)COC Fragment 2: [9*]n1c([14*])nc2cc(Br)cnc21 ### Response: COC[C@@H](C)Cn1c(CCCl)nc2cc(Br)cnc21
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(C(N/N=C/c2c[nH]c3ccccc32)=O)c2ccccc2nc(c1)C1CC1 ### Response: O=C(N/N=C/c1c[nH]c2ccccc12)c1cc(C2CC2)nc2ccccc12
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCCNC(=O)Cn1nc(C)c2c(C(F)(F)F)cc(C3CC3)nc21 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1nccc(C(=O)N2[C@H](CCCC2)c2[nH]c(c3c(CC[NH+](CC4CCCCC4)C3)n2)=O)c1 ### Response: O=C(c1ccncc1)N1CCCC[C@@H]1c1nc2c(c(=O)[nH]1)C[NH+](CC1CCCCC1)CC2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]Nc1ccc2nc([14*])sc2c1 Fragment 2: [12*]S(=O)(=O)c1ccccc1 ### Response: O=C(Nc1ccc2nc([N-]S(=O)(=O)c3ccccc3)sc2c1)c1cccnc1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CCCN(CCO)C(=O)Nc1cccc(OC)c1 ### Response: 0
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccccc1F Fragment 2: [8*]Cc1noc([14*])n1 ### Response: [NH3+]C[C@H]1CC[C@@H](c2nc(Cc3ccccc3F)no2)O1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*][C@@H](C)c1ccc([S@@](C)=O)cc1 Fragment 2: [16*]c1ccccc1F ### Response: C[C@H](N[C@@H]1CCN(c2ccccc2F)C1=O)c1ccc([S@@](C)=O)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)c1ccc(OC)c(OC)c1 Fragment 2: [8*]C(F)(F)F ### Response: COc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [3*]Oc1ccc([C@H]2C(C(C)=O)=C(C)Nc3nnnn32)cc1[16*] Fragment 2: [3*]OCC ### Response: CCOc1cc([C@H]2C(C(C)=O)=C(C)Nc3nnnn32)ccc1OCc1ccc(C)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*][NH+]1CCCCC1 Fragment 2: [14*]c1cc([14*])n2nccc2n1 ### Response: CC(C)c1cc(N2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)n2nccc2n1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. COc1ccc(CCC(=O)/C(C#N)=C(\[O-])NC(C)C)cc1F ### Response: 0
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(C=O)cc1OCC(=O)NC1CCC(C)CC1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N([5*])C(C)C Fragment 2: [13*][C@H]1OCC[C@H]1[15*] ### Response: CC(C)N(CC(C)(C)O)C(=O)N[C@@H]1CCO[C@@H]1c1ccc(Cl)c(F)c1
functional_group
### Instruction: Does the molecule contain a halide group? CSCC[C@H](NC(=O)Cc1c(C)c2cc(Cl)c(O)cc2oc1=O)C(=O)[O-] ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1nn(C)c(C)c1CN[C@H]1CCC[NH2+]C1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C1CCCC2=C1[C@@H](c1ccccc1)Nc1ccc3ccccc3c12 ### Response: 0
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C[8*] Fragment 2: [16*]c1cccc(F)c1 ### Response: CC(C)(NC(=O)Cc1coc(-c2ccc(F)cc2)n1)c1cccc(F)c1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1c(C)cccc1C Fragment 2: [3*]Oc1c(C)cccc1C ### Response: Cc1cccc(C)c1OCC(=O)Nc1nonc1-c1ccc(Br)cc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cn1cc(/C=C(/C#N)C(=O)Nc2ccccc2F)c(-c2ccncc2)n1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? O=C(NC[C@H]1CCCO1)c1nnn(-c2ccccc2)c1-c1ccccn1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [1*]C(=O)C[4*] Fragment 2: [8*]CC(C)C ### Response: Cc1ccc(NC(=O)CSc2nnnn2CC(C)C)c(Br)c1
functional_group
### Instruction: Does the molecule contain a ether group? Cc1c(NC(=O)c2cc(F)ccc2O)cccc1C(=O)N1CCOCC1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc([C@H](C)CNC(=O)NC[C@@H]2CCCN(c3ncccn3)C2)cc1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. C1S(=O)(=O)C=C[C@@H]1N(c1ccc(F)cc1)C(c1cc(F)ccc1)=O ### Response: O=C(c1cccc(F)c1)N(c1ccc(F)cc1)[C@H]1C=CS(=O)(=O)C1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(O)c(C[NH2+][C@H]2CC(C)(C)Oc3cc(F)ccc32)c1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. CC[C@@H](C)CN(C)C(=O)CC1(C(=O)[O-])CCCCCC1 ### Response: 0
functional_group
### Instruction: Does the molecule contain a phenol group? O=C(CC1CC1)N[C@@H]1CC[NH2+]C1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CN(C)c1ccc(CN(C[C@@H]2CCCO2)C(=O)c2n[nH]c3ccc([N+](=O)[O-])cc23)cc1 ### Response: 2
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[NH+]1CCN(n2ccc3c(cnc4nc(-c5ccncc5)nn43)c2=O)CC1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N1CCC[C@H](C2=NN=C[C@@H]2[15*])C1 Fragment 2: [16*]c1ccc(F)c(F)c1 ### Response: O=C1N[C@@H](CC(=O)N2CCC[C@H](C3=NN=C[C@@H]3c3ccc(F)c(F)c3)C2)c2ccccc21
functional_group
### Instruction: Does the molecule contain a amide group? CCN(CC)C(=O)c1ccc(NC(=O)CCN2C(=O)[C@@H]3CCCC[C@H]3C2=O)cc1 ### Response: Yes
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccc(NC(=O)C(=O)N[C@H]2[C@@H]3CCc4ccccc4[C@@H]32)c(C)c1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? NS(=O)(=O)c1ccc(Cl)c(C(=O)OCc2csc(-c3ccc(F)cc3)n2)c1 ### Response: Yes
ring_counting
### Instruction: Count the six-membered rings in the following molecule. [NH3+]CC[C@H]1CCC[NH+]([C@@H]2CCO[C@]3(CCOC3)C2)C1 ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(CC(=O)OC[C@H]2CC(=O)N(C3CC3)C2)s1 ### Response: 2
canonicalization
### Instruction: Canonicalize the following SMILES string. C1CSC[C@@]12OCC[C@H](C2)[C@@H]([NH2+]C)C1CCC(CC1)(C)C ### Response: C[NH2+][C@@H](C1CCC(C)(C)CC1)[C@@H]1CCO[C@]2(CCSC2)C1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N(C)C Fragment 2: [5*]NS(=O)(=O)c1cccc(Cl)c1 ### Response: CN(C)c1nc(CNS(=O)(=O)c2cccc(Cl)c2)cs1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1ccc(CN2C(=O)CC[C@@H]2C(=O)NCc2n[nH]c(=S)n2C)cc1 ### Response: 1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*]C(F)(F)F Fragment 2: [5*]N[C@]1([15*])C(=O)N=C(C)/C1=C(\[O-])OCC ### Response: CCO/C([O-])=C1/C(C)=NC(=O)[C@]1(NC(=O)c1cccnc1)C(F)(F)F
canonicalization
### Instruction: Canonicalize the following SMILES string. c1(ccccc1)N/N=C1\c2c(CCC1)occ2C([O-])=O ### Response: O=C([O-])c1coc2c1/C(=N\Nc1ccccc1)CCC2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [9*]n1cnc2ccccc21 Fragment 2: [16*]c1cc(C)ccc1OC ### Response: COc1ccc(C)cc1Nc1ncnc(-n2cnc3ccccc32)c1[N+](=O)[O-]
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=C1CN(c2nc(C(F)F)nc3ccccc23)CCN1 ### Response: 1
canonicalization
### Instruction: Canonicalize the following SMILES string. COc1ccc(cc1)CNC(=O)N(Cc1ccc(cc1)C#N)CCC ### Response: CCCN(Cc1ccc(C#N)cc1)C(=O)NCc1ccc(OC)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [14*]c1nnc2n1CCCC2 Fragment 2: [4*]CCC[8*] ### Response: O=C(NCCCc1nnc2n1CCCC2)Nc1ccc([N+](=O)[O-])cc1
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CS(=O)(=O)N(CC(=O)N1CCCCCC1)c1ccc(Oc2ccccc2)cc1 ### Response: 0
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(-n2ccnc2C[NH+]2CCC[C@@H](C(=O)c3ccc(SC)cc3)C2)cc1 ### Response: 3
canonicalization
### Instruction: Canonicalize the following SMILES string. O(c1nc2ccccc2s1)c1cc(F)ccc1 ### Response: Fc1cccc(Oc2nc3ccccc3s2)c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1nc2cc(NC(=O)C(=O)NCCOc3ccccc3C)ccc2o1 ### Response: 2
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [7*]C1C(=O)NC(=S)N=C1[O-] Fragment 2: [7*]C/C=C\c1c([O-])[nH]c(=S)[nH]c1=O ### Response: O=C1NC(=S)N=C([O-])/C1=C\C=C/c1c([O-])[nH]c(=S)[nH]c1=O
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(NC(=O)c2nnn(-c3ccc(OC)c(Cl)c3)c2C)c(OC)c1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a ketone group? Cc1c([C@@H](C)NCCc2nncn2C2CC2)cnn1-c1ccc(F)cc1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. N#Cc1ccc(NCC(=O)N2N=C(c3cccs3)C[C@@H]2c2ccco2)cc1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? Cc1ccccc1COc1c(N)cc(Cl)cc1Br ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C[C@H](CSC)C(Nc1nc(cs1)-c1c(F)cccc1F)=O ### Response: CSC[C@@H](C)C(=O)Nc1nc(-c2c(F)cccc2F)cs1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [8*][C@H]([NH3+])CCCC(N)=O Fragment 2: [14*]c1cc(C)c(Br)s1 ### Response: Cc1cc([C@H]([NH3+])CCCC(N)=O)sc1Br
functional_group
### Instruction: Does the molecule contain a amide group? C[C@@H]1CN(S(=O)(=O)c2ccc(C(=O)Nc3nnc(-c4ccco4)o3)cc2)C[C@@H](C)O1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N(C)C[8*] Fragment 2: [15*]C1CCCC1 ### Response: CN(CC1CCCC1)C(=O)C(=O)Nc1cccc(SC(F)F)c1
canonicalization
### Instruction: Canonicalize the following SMILES string. N(c1c(c(ccc1)F)I)C(N1C[C@@H](CC1)O)=O ### Response: O=C(Nc1cccc(F)c1I)N1CC[C@@H](O)C1
canonicalization
### Instruction: Canonicalize the following SMILES string. c12c(C(=O)N[C@@H](C)c3c(noc3C)C)cc(nc1n(C(C)C)nc2)-c1ccco1 ### Response: Cc1noc(C)c1[C@H](C)NC(=O)c1cc(-c2ccco2)nc2c1cnn2C(C)C
ring_counting
### Instruction: Count the five-membered rings in the following molecule. O=C(C=C(C1CC1)C1CC1)Nc1nc(CN2CCOCC2)cs1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1occc1CN(C)Cc1cccc(Cl)n1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a carboxyl group? C[C@H](c1ccc(F)cc1)N(C)C(=O)NCCCNS(C)(=O)=O ### Response: No
functional_group
### Instruction: Does the molecule contain a ether group? C[C@H](NC(=O)Nc1ccc(C(N)=O)nc1)c1ccc(Cl)s1 ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. NC(=O)Nc1ccc(NC(=O)c2ccc3[nH]ccc3c2)cc1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. COc1ccc(S(=O)(=O)Oc2ccc(C(C)=O)cc2OC)cc1 ### Response: 2
functional_group
### Instruction: Does the molecule contain a halide group? Cc1ccoc1/C([O-])=N/S(=O)(=O)c1ccc(C(F)(F)F)cc1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? COc1cc(/C=C/C(=O)N2CCC[C@@H](c3nn(C)c(=O)n3C(C)C)C2)cc(OC)c1OC ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. c1cc(ccc1C)C(CO)(Cc1ccc(F)cc1Cl)CO ### Response: Cc1ccc(C(CO)(CO)Cc2ccc(F)cc2Cl)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [4*]Cc1ccc(N[5*])cc1 Fragment 2: [1*]C(C)=O ### Response: CC(=O)N(Cc1ccc(NC(=O)N2CCCC[C@H]2CO)cc1)C(C)C
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cc(SCC2(CS)CCC2)n(C)n1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1cccc(C(=O)Oc2ccc(C)cc2OC)n1 ### Response: 1
ring_counting
### Instruction: Count the six-membered rings in the following molecule. Cc1cc(-n2c(C)cc(C(=O)C[NH+]3CCCC[C@H]3CCO)c2C)no1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a carboxyl group? C[C@H]1CCC[C@@H](NC(=O)CSc2nnc(-c3ccc(F)cc3)o2)C1 ### Response: No
functional_group
### Instruction: Does the molecule contain a sulfonyl group? CC1=NC2=C(C(=O)C[C@H](C)C2)[C@H](c2ccc(Cl)cc2)C1C(=O)Nc1ccc(C)cn1 ### Response: No
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? COc1ccccc1[C@H](C)[NH+](C)CCCN1C(=O)NC(C)(C)C1=O ### Response: Yes
canonicalization
### Instruction: Canonicalize the following SMILES string. C(=O)(c1cc(C(OCC)=O)cc(c1)[N+]([O-])=O)Nc1nc(C)cs1 ### Response: CCOC(=O)c1cc(C(=O)Nc2nc(C)cs2)cc([N+](=O)[O-])c1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? C[C@@H]1c2cc(F)ccc2CCN1C(=O)[C@H]1CCC[NH+](C)C1 ### Response: 1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? Cc1cccc(NC(=S)N[C@H](C)[C@@H](c2ccccc2)N2CC[NH+](C)CC2)c1C ### Response: 3
functional_group
### Instruction: Does the molecule contain a halide group? CCC[NH2+][C@H]1[C@H](Sc2nnc(C)s2)CCCC1(C)C ### Response: No
ring_counting
### Instruction: Count the five-membered rings in the following molecule. Cc1cccc([C@H](CNC(=O)Nc2ccc(C#N)cc2)N2CCOCC2)c1 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(C)[C@@H](C)NC(=O)N[C@H](C)C(=O)NCc1ccco1 ### Response: 1
functional_group
### Instruction: Does the molecule contain a amide group? CCOC(=O)CCCNc1ncnc2sc3c(c12)CC[C@H](C)C3 ### Response: No
functional_group
### Instruction: Does the molecule contain a ether group? Cc1ccccc1C1(CNC(=O)Nc2ccc(C)c(S(C)(=O)=O)c2)CC1 ### Response: No
canonicalization
### Instruction: Canonicalize the following SMILES string. [C@H]1(C(=O)Nc2ccccc2Sc2ccccc2)CCC=CC1 ### Response: O=C(Nc1ccccc1Sc1ccccc1)[C@@H]1CC=CCC1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccc(S(=O)(=O)CC)cc1 Fragment 2: [1*]C(=O)C[8*] ### Response: CCS(=O)(=O)c1ccc(CC(=O)Nc2nnc(-c3cccc(F)c3)o2)cc1
canonicalization
### Instruction: Canonicalize the following SMILES string. c1c2Cc3c(n(nc3C(Nc3nc(c(s3)C)C)=O)-c3ccccc3)-c2cc(OC)c1OC ### Response: COc1cc2c(cc1OC)-c1c(c(C(=O)Nc3nc(C)c(C)s3)nn1-c1ccccc1)C2
functional_group
### Instruction: Does the molecule contain a aromatic_ring group? CC(C)(C)c1nc(NCCO)c2nnn(Cc3ccccc3)c2n1 ### Response: Yes
functional_group
### Instruction: Does the molecule contain a amide group? CC1CCN(c2nc([C@H]3CC(=O)N(C)C3)cc(=O)[nH]2)CC1 ### Response: Yes
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [5*]N(C)C[8*] Fragment 2: [14*]c1ccco1 ### Response: Cc1ccc(-c2nn(Cc3ccccc3)cc2C(=O)N(C)Cc2ccco2)cc1
fragment_assembly
### Instruction: Assemble these two molecular fragments into a single molecule. Fragment 1: [16*]c1ccccc1 Fragment 2: [8*]CC(O)C[8*] ### Response: CCc1ccc(C[C@H](O)Cc2ccccc2)nc1
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1cc(OC)c(OC)cc1/C=C(/C#N)C(N)=O ### Response: 3
ring_counting
### Instruction: Count the five-membered rings in the following molecule. C[NH+](Cc1cc(F)cc(C(F)(F)F)c1)C[C@H](O)CN1CCOCC1 ### Response: 0
ring_counting
### Instruction: Count the five-membered rings in the following molecule. CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)n2cnc3cc(-c4ccc(Br)cc4)sc3c2=O)c1C ### Response: 2
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? CC(C)[C@@H](CO)NC(=O)c1ccncc1 ### Response: 4
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? COc1ccccc1[C@@H]1CCCN1C(=O)Nc1ccc(C(=O)NCC(C)C)cc1 ### Response: 3
functional_group
### Instruction: Does the molecule contain a sulfonyl group? CCN(CC)C(=O)c1cc(Cl)c[nH]1 ### Response: No
chain_length
### Instruction: What is the length of the longest acyclic carbon chain in the molecule? O=Cc1ccc(OCc2ccon2)c([N+](=O)[O-])c1 ### Response: 1