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1.49k
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C013/0007 | This is a multiple-choice question with one or more correct answers. Based on the reactant structures <image>, select all catalysts, solvents, or reagents required for the reaction. | [
"(A) <image>",
"(B) <image>",
"(C) <image>",
"(D) <image>",
"(E) <image>",
"(F) <image>",
"(G) <image>",
"(H) <image>"
]
| ['F', 'H', 'D', 'E'] | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0007_bf4229db3f1e22ecc4071a30b01925e2.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0007_A_a16adc5f3547be9b5bccb128daeb8e6f.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0007_B_7402d7d840060f9d8a269122566c2333.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0007_C_b173f90cfb3724630dead04b32cfdc67.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0007_D_ce2e817334821c4fa8e6b4a93ec1fab0.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0007_E_8efde65942bf86f51f8265e4c0dd2924.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0007_F_b91610e35dbed5284350864917f26d2b.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0007_G_a6d78a19c5c855048f280ec62ca92fc7.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0007_H_735abe676bc0e25e811de2d991d637d2.png"
]
| mcq | chemistry | en |
C013/0008 | This is a multiple-choice question with one or more correct answers. Based on the reactant structures <image>, select all catalysts, solvents, or reagents required for the reaction. | [
"(A) <image>",
"(B) <image>",
"(C) <image>",
"(D) <image>",
"(E) <image>",
"(F) <image>",
"(G) <image>",
"(H) <image>"
]
| ['B', 'D', 'A', 'G'] | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0008_8376cf2dfe8c0720c9355005b7d5b2dc.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0008_A_735abe676bc0e25e811de2d991d637d2.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0008_B_ce2e817334821c4fa8e6b4a93ec1fab0.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0008_C_8efde65942bf86f51f8265e4c0dd2924.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0008_D_f55fa9a155adc44907bf30f29dc26fac.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0008_E_c0ed0aee9b7c597d3d6c177aec48a30a.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0008_F_0ff0490f1d840d417d2f4034c63578f8.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0008_G_358de7423bb31b0ad9add741838e0dfb.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0008_H_e33484fe1c4df8f715036ef4f10c788c.png"
]
| mcq | chemistry | en |
C013/0009 | This is a multiple-choice question with one or more correct answers. Based on the reactant structures <image>, select all catalysts, solvents, or reagents required for the reaction. | [
"(A) <image>",
"(B) <image>",
"(C) <image>",
"(D) <image>",
"(E) <image>",
"(F) <image>",
"(G) <image>",
"(H) <image>"
]
| ['H', 'F', 'E', 'C'] | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0009_61410eaa9954370471751a075692c02d.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0009_A_143d2b8ecec9a9c9cabf01a4cdaba22d.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0009_B_e1af7160b0d07343dcdf464e9e8f737a.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0009_C_8efde65942bf86f51f8265e4c0dd2924.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0009_D_3d423df5a6ac9bab73a21b83fdda71f2.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0009_E_0ff0490f1d840d417d2f4034c63578f8.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0009_F_735abe676bc0e25e811de2d991d637d2.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0009_G_b91610e35dbed5284350864917f26d2b.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0009_H_f4bb3f2429a8c05174fbfcb2faf5b4e7.png"
]
| mcq | chemistry | en |
C013/0010 | This is a multiple-choice question with one or more correct answers. Based on the reactant structures <image>, select all catalysts, solvents, or reagents required for the reaction. | [
"(A) <image>",
"(B) <image>",
"(C) <image>",
"(D) <image>",
"(E) <image>",
"(F) <image>",
"(G) <image>",
"(H) <image>"
]
| ['C', 'D', 'A', 'F'] | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0010_c69dbfded8971568573164e4d6b0987c.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0010_A_f55fa9a155adc44907bf30f29dc26fac.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0010_B_ce2e817334821c4fa8e6b4a93ec1fab0.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0010_C_f4bb3f2429a8c05174fbfcb2faf5b4e7.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0010_D_588f958d3d0b4fc8f59bec2d0c1f3698.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0010_E_a6d78a19c5c855048f280ec62ca92fc7.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0010_F_e1af7160b0d07343dcdf464e9e8f737a.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0010_G_1313897dceb19247a33c9a295d917fe9.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0010_H_a3815386f690a01878cde7f123b13148.png"
]
| mcq | chemistry | en |
C013/0011 | This is a multiple-choice question with one or more correct answers. Based on the reactant structures <image>, select all catalysts, solvents, or reagents required for the reaction. | [
"(A) <image>",
"(B) <image>",
"(C) <image>",
"(D) <image>",
"(E) <image>",
"(F) <image>",
"(G) <image>",
"(H) <image>"
]
| ['B', 'C', 'H', 'D'] | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0011_cd48648d0b5f84170597a8c97e97d9e1.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0011_A_358de7423bb31b0ad9add741838e0dfb.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0011_B_f4bb3f2429a8c05174fbfcb2faf5b4e7.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0011_C_6a63e71a52218588f5c2465cd2f2230e.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0011_D_8efde65942bf86f51f8265e4c0dd2924.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0011_E_b173f90cfb3724630dead04b32cfdc67.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0011_F_ac92272147e5e480b50a8227f0dd2d3b.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0011_G_0ff0490f1d840d417d2f4034c63578f8.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0011_H_588f958d3d0b4fc8f59bec2d0c1f3698.png"
]
| mcq | chemistry | en |
C013/0012 | This is a multiple-choice question with one or more correct answers. Based on the reactant structures <image>, select all catalysts, solvents, or reagents required for the reaction. | [
"(A) <image>",
"(B) <image>",
"(C) <image>",
"(D) <image>",
"(E) <image>",
"(F) <image>",
"(G) <image>",
"(H) <image>"
]
| ['G', 'E', 'C', 'B'] | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0012_4736d12559c68e3f8031395bd19cbd42.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0012_A_6f705755e73d18dbe6c54eb1a9adc750.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0012_B_b91610e35dbed5284350864917f26d2b.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0012_C_e33484fe1c4df8f715036ef4f10c788c.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0012_D_0ff0490f1d840d417d2f4034c63578f8.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0012_E_f55fa9a155adc44907bf30f29dc26fac.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0012_F_7402d7d840060f9d8a269122566c2333.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0012_G_588f958d3d0b4fc8f59bec2d0c1f3698.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0012_H_e1af7160b0d07343dcdf464e9e8f737a.png"
]
| mcq | chemistry | en |
C013/0013 | This is a multiple-choice question with one or more correct answers. Based on the reactant structures <image>, select all catalysts, solvents, or reagents required for the reaction. | [
"(A) <image>",
"(B) <image>",
"(C) <image>",
"(D) <image>",
"(E) <image>",
"(F) <image>",
"(G) <image>",
"(H) <image>"
]
| ['F', 'H', 'G', 'B'] | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0013_e44d4c0ffc7778887ce2c43fc362d672.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0013_A_b332712cc2faf9fd7d4a936514e260e4.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0013_B_735abe676bc0e25e811de2d991d637d2.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0013_C_b173f90cfb3724630dead04b32cfdc67.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0013_D_17172c8de219ac904e46d88df0b5903c.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0013_E_0ff0490f1d840d417d2f4034c63578f8.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0013_F_f4bb3f2429a8c05174fbfcb2faf5b4e7.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0013_G_8efde65942bf86f51f8265e4c0dd2924.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0013_H_588f958d3d0b4fc8f59bec2d0c1f3698.png"
]
| mcq | chemistry | en |
C013/0014 | This is a multiple-choice question with one or more correct answers. Based on the reactant structures <image>, select all catalysts, solvents, or reagents required for the reaction. | [
"(A) <image>",
"(B) <image>",
"(C) <image>",
"(D) <image>",
"(E) <image>",
"(F) <image>",
"(G) <image>",
"(H) <image>"
]
| ['H', 'G', 'E', 'C'] | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0014_5e1ce515e993239ce68d13ddc7e75c02.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0014_A_143d2b8ecec9a9c9cabf01a4cdaba22d.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0014_B_7f5f3455081250b7c047819dee6fdd7b.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0014_C_b332712cc2faf9fd7d4a936514e260e4.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0014_D_588f958d3d0b4fc8f59bec2d0c1f3698.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0014_E_ce2e817334821c4fa8e6b4a93ec1fab0.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0014_F_7402d7d840060f9d8a269122566c2333.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0014_G_b91610e35dbed5284350864917f26d2b.png",
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C013_0014_H_735abe676bc0e25e811de2d991d637d2.png"
]
| mcq | chemistry | en |
C028/0001 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 4.5933, 'alpha': 55.81, 'homo': -0.2627, 'lumo': -0.0086, 'gap': 0.2541, 'r2': 650.329, 'zpve': 0.090625, 'u0': -323.338627, 'u298': -323.33283, 'h298': -323.331885, 'g298': -323.368166, 'cv': 21.459, 'u0_atom': -1226.756249658, 'u298_atom': -1233.784350458, 'h298_atom': -1240.30291395, 'g298_atom': -1147.410874153} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_1_01ab1a57efd7dc9c14ee72db038e2cb4.png"
]
| exact_match | chemistry | en |
C028/0002 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 3.4068, 'alpha': 77.34, 'homo': -0.2697, 'lumo': -0.0657, 'gap': 0.204, 'r2': 1808.5114, 'zpve': 0.131823, 'u0': -458.914682, 'u298': -458.903948, 'h298': -458.903004, 'g298': -458.952489, 'cv': 35.183, 'u0_atom': -1655.4496906611, 'u298_atom': -1663.8231707571, 'h298_atom': -1673.3060867651, 'g298_atom': -1542.7779396751} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_2_9b0ab532b84a2a1a81eade6c5a4b1301.png"
]
| exact_match | chemistry | en |
C028/0003 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 1.292, 'alpha': 76.75, 'homo': -0.2258, 'lumo': 0.0156, 'gap': 0.2414, 'r2': 1215.4323, 'zpve': 0.146098, 'u0': -438.996978, 'u298': -438.988148, 'h298': -438.987204, 'g298': -439.030829, 'cv': 32.71, 'u0_atom': -1694.8202328301, 'u298_atom': -1705.2770428061, 'h298_atom': -1715.352954819, 'g298_atom': -1572.928492107} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_3_06f828cbb7a6926acba7dca262785e46.png"
]
| exact_match | chemistry | en |
C028/0004 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 3.1488, 'alpha': 79.5, 'homo': -0.2438, 'lumo': -0.0199, 'gap': 0.2239, 'r2': 1685.1071, 'zpve': 0.154138, 'u0': -422.988608, 'u298': -422.977883, 'h298': -422.976938, 'g298': -423.026195, 'cv': 36.895, 'u0_atom': -1838.1721538441, 'u298_atom': -1848.3290145181, 'h298_atom': -1858.9972950271, 'g298_atom': -1712.247412778} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_4_7b79a6b43304c2667f6db1f27161624a.png"
]
| exact_match | chemistry | en |
C028/0005 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 1.9135, 'alpha': 77.81, 'homo': -0.2343, 'lumo': 0.0056, 'gap': 0.24, 'r2': 1271.6972, 'zpve': 0.147974, 'u0': -435.272093, 'u298': -435.262958, 'h298': -435.262014, 'g298': -435.306724, 'cv': 32.448, 'u0_atom': -1706.582261526, 'u298_atom': -1716.8470537481, 'h298_atom': -1726.922965761, 'g298_atom': -1584.819787657} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_5_ccbe11b135a9e58e429338bb932c57b0.png"
]
| exact_match | chemistry | en |
C028/0006 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 2.1424, 'alpha': 74.74, 'homo': -0.2433, 'lumo': 0.028, 'gap': 0.2713, 'r2': 1408.8688, 'zpve': 0.140784, 'u0': -363.798603, 'u298': -363.789503, 'h298': -363.788558, 'g298': -363.833841, 'cv': 31.974, 'u0_atom': -1610.862038666, 'u298_atom': -1620.2608684681, 'h298_atom': -1629.743784476, 'g298_atom': -1499.223795003} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_6_e14c2ac0e71685f163cfdafc1198f56a.png"
]
| exact_match | chemistry | en |
C028/0007 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 3.8267, 'alpha': 79.57, 'homo': -0.2147, 'lumo': 0.0329, 'gap': 0.2475, 'r2': 1443.7499, 'zpve': 0.184782, 'u0': -420.448349, 'u298': -420.439193, 'h298': -420.438249, 'g298': -420.482505, 'cv': 34.304, 'u0_atom': -1965.44603926, 'u298_atom': -1978.363939534, 'h298_atom': -1990.218839562, 'g298_atom': -1823.637162877} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_7_c728428cb8b62ac8193ef79df1dcb61c.png"
]
| exact_match | chemistry | en |
C028/0008 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 4.2814, 'alpha': 86.63, 'homo': -0.2256, 'lumo': 0.0353, 'gap': 0.2608, 'r2': 1423.2968, 'zpve': 0.203639, 'u0': -384.473357, 'u298': -384.462368, 'h298': -384.461424, 'g298': -384.509176, 'cv': 40.309, 'u0_atom': -2117.4720171811, 'u298_atom': -2131.0174264551, 'h298_atom': -2144.058318493, 'g298_atom': -1963.5917501651} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_8_c7c2af79e1c7c3cf8fe422a054c7afde.png"
]
| exact_match | chemistry | en |
C028/0009 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 3.9822, 'alpha': 67.58, 'homo': -0.2636, 'lumo': 0.0037, 'gap': 0.2673, 'r2': 973.0186, 'zpve': 0.136173, 'u0': -458.980805, 'u298': -458.973242, 'h298': -458.972298, 'g298': -459.012433, 'cv': 30.273, 'u0_atom': -1696.9424682681, 'u298_atom': -1707.3057794031, 'h298_atom': -1716.788695411, 'g298_atom': -1580.3933391711} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_9_f3f086a0bb604454ce8649fd4191e9db.png"
]
| exact_match | chemistry | en |
C028/0010 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 1.8163, 'alpha': 66.73, 'homo': -0.2497, 'lumo': 0.0733, 'gap': 0.323, 'r2': 935.0007, 'zpve': 0.153361, 'u0': -384.900922, 'u298': -384.893104, 'h298': -384.89216, 'g298': -384.932976, 'cv': 29.729, 'u0_atom': -1686.996450618, 'u298_atom': -1698.088299702, 'h298_atom': -1708.164839224, 'g298_atom': -1566.72682066} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_10_e34fed093abedf1bad71c3494be2ff8e.png"
]
| exact_match | chemistry | en |
C028/0011 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 4.4494, 'alpha': 68.85, 'homo': -0.2446, 'lumo': -0.0696, 'gap': 0.175, 'r2': 1137.6163, 'zpve': 0.112377, 'u0': -453.982733, 'u298': -453.974513, 'h298': -453.973569, 'g298': -454.017083, 'cv': 29.389, 'u0_atom': -1537.619815695, 'u298_atom': -1545.79312042, 'h298_atom': -1554.090044418, 'g298_atom': -1435.789537702} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_11_552a108f8674d1dbd924895ddd277f63.png"
]
| exact_match | chemistry | en |
C028/0012 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 1.1097, 'alpha': 71.68, 'homo': -0.2535, 'lumo': 0.0717, 'gap': 0.3252, 'r2': 1137.6138, 'zpve': 0.173358, 'u0': -386.132218, 'u298': -386.122357, 'h298': -386.121413, 'g298': -386.166712, 'cv': 35.765, 'u0_atom': -1831.7941523681, 'u298_atom': -1843.381106053, 'h298_atom': -1854.643637585, 'g298_atom': -1699.684682598} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_12_3e7d7392b5e16fb0dd03e3b249bb5201.png"
]
| exact_match | chemistry | en |
C028/0013 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 1.5542, 'alpha': 81.04, 'homo': -0.2481, 'lumo': 0.0738, 'gap': 0.322, 'r2': 1094.6427, 'zpve': 0.182708, 'u0': -387.047526, 'u298': -387.039013, 'h298': -387.038069, 'g298': -387.080318, 'cv': 33.705, 'u0_atom': -2011.4769619551, 'u298_atom': -2024.7996055341, 'h298_atom': -2036.654505562, 'g298_atom': -1869.4283771341} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_13_704c881e6b9fdac1fa889d428403dc8f.png"
]
| exact_match | chemistry | en |
C028/0014 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 1.2824, 'alpha': 87.8, 'homo': -0.1911, 'lumo': 0.0815, 'gap': 0.2726, 'r2': 1281.3478, 'zpve': 0.192367, 'u0': -367.130182, 'u298': -367.120968, 'h298': -367.120024, 'g298': -367.163242, 'cv': 36.219, 'u0_atom': -2051.0734073641, 'u298_atom': -2064.8447198781, 'h298_atom': -2077.292615911, 'g298_atom': -1902.4554308221} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_14_38184a6049b7785568823adce02a5ed9.png"
]
| exact_match | chemistry | en |
C028/0015 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following quantum mechanical properties for the molecule. For each property, provide a numerical value. The properties are as follows: mu, which is the dipole moment (unit: Debye); alpha, the isotropic polarizability (unit: Bohr^3); homo, the energy of the highest occupied molecular orbital (unit: Hartree); lumo, the energy of the lowest unoccupied molecular orbital (unit: Hartree); gap, the energy gap between HOMO and LUMO (unit: Hartree); r2, the electronic spatial extent (unit: Bohr^2); zpve, the zero point vibrational energy (unit: Hartree); u0, the internal energy at 0K (unit: Hartree); u298, the internal energy at 298.15K (unit: Hartree); h298, the enthalpy at 298.15K (unit: Hartree); g298, the free energy at 298.15K (unit: Hartree); cv, the heat capacity at 298.15K (unit: cal/(mol*K)); u0_atom, the atomization energy at 0K (unit: kcal/mol); u298_atom, the atomization energy at 298.15K (unit: kcal/mol); h298_atom, the atomization enthalpy at 298.15K (unit: kcal/mol); and g298_atom, the atomization free energy at 298.15K (unit: kcal/mol). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"mu": ,
"alpha": ,
"homo": ,
"lumo": ,
"gap": ,
"r2": ,
"zpve": ,
"u0": ,
"u298": ,
"h298": ,
"g298": ,
"cv": ,
"u0_atom": ,
"u298_atom": ,
"h298_atom": ,
"g298_atom":
} | []
| {'mu': 3.1857, 'alpha': 71.97, 'homo': -0.246, 'lumo': -0.0418, 'gap': 0.2042, 'r2': 1128.1326, 'zpve': 0.113794, 'u0': -454.016545, 'u298': -454.008602, 'h298': -454.007658, 'g298': -454.04928, 'cv': 29.38, 'u0_atom': -1558.8371500031, 'u298_atom': -1567.1842747211, 'h298_atom': -1575.481198719, 'g298_atom': -1455.993444975} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C028_QM9_15_c449f20ce02c5b65513536a74e2f108d.png"
]
| exact_match | chemistry | en |
C029/0001 | This question is based on the molecular structure <image> and the protein FASTA sequence of 10gs (Chain A, Homo sapiens glutathione S-transferase P1-1):
>10GS_1|Chains A, B|GLUTATHIONE S-TRANSFERASE P1-1|Homo sapiens (9606)
PPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Ki=0.4uM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_10gs_d77d14a95b274f5a24cffdceca5c1f6c.png"
]
| exact_match | chemistry | en |
C029/0002 | This question is based on the molecular structure <image> and the protein FASTA sequence of 3ta0 (>3TA0_1|Chains A, B, C, D, E, F|Nitrogen regulatory protein P-II (GlnB-3)|Archaeoglobus fulgidus (224325)MKMVVAVIRPEKLECVKKALEERGFVGMTVTEVKGRGEQKGIRLQFRGREVEVDLLQKTKVEVVVSDDAVDEVVEAIVSSARTGKFGDGRIFVIPVEKSVKIRTGDEEVAAAHHHHHH
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Kd=338uM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_3ta0_7f8a4f581df71202e27e2baa9cc53d8c.png"
]
| exact_match | chemistry | en |
C029/0003 | This question is based on the molecular structure <image> and the protein FASTA sequence of 11gs(>11GS_1|Chains A, B|GLUTATHIONE S-TRANSFERASE|Homo sapiens (9606) MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Ki=1.5uM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_11gs_f4ee6874dc03d9ad51f3a8922cb15297.png"
]
| exact_match | chemistry | en |
C029/0004 | This question is based on the molecular structure <image> and the protein FASTA sequence of 16pk(>16PK_1|Chain A|3-PHOSPHOGLYCERATE KINASE|Trypanosoma brucei (5691) EKKSINECDLKGKKVLIRVDFNVPVKNGKITNDYRIRSALPTLKKVLTEGGSCVLMSHLGRPKGIPMAQAGKIRSTGGVPGFQQKATLKPVAKRLSELLLRPVTFAPDCLNAADVVSKMSPGDVVLLENVRFYKEEGSKKAKDREAMAKILASYGDVYISDAFGTAHRDSATMTGIPKILGNGAAGYLMEKEISYFAKVLGNPPRPLVAIVGGAKVSDKIQLLDNMLQRIDYLLIGGAMAYTFLKAQGYSIGKSKCEESKLEFARSLLKKAEDRKVQVILPIDHVCHTEFKAVDSPLITEDQNIPEGHMALDIGPKTIEKYVQTIGKCKSAIWNGPMGVFEMVPYSKGTFAIAKAMGRGTHEHGLMSIIGGGDSASAAELSGEAKRMSHVSTGGGASLELLEGKTLPGVTVLDDK
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Ki=6uM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_16pk_38544b73dbc364f48b69b7c7afb1dbb3.png"
]
| exact_match | chemistry | en |
C029/0005 | This question is based on the molecular structure <image> and the protein FASTA sequence of 184l(>184L_1|Chain A|T4 LYSOZYME|Enterobacteria phage T4 (10665) MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKN
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Kd=19uM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_184l_07b03c775b6e5523eee1cdc6970e0e80.png"
]
| exact_match | chemistry | en |
C029/0006 | This question is based on the molecular structure <image> and the protein FASTA sequence of 187l(>187L_1|Chain A|T4 LYSOZYME|Enterobacteria phage T4 (10665) MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAAAINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKNL
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Kd=422uM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_187l_a630f0b462478c280e04ea1b895f13bc.png"
]
| exact_match | chemistry | en |
C029/0007 | This question is based on the molecular structure <image> and the protein FASTA sequence of 1a07(>1A07_2|Chains B[auth C], D|ACE-MALONYL TYR-GLU-(N,N-DIPENTYL AMINE)|XYEX >1A07_1|Chains A, C[auth B]|C-SRC TYROSINE KINASE|Homo sapiens (9606) MDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Kd=0.4uM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_1a07_37f58c39a1c7a5e22678a1ef99b7ba36.png"
]
| exact_match | chemistry | en |
C029/0008 | This question is based on the molecular structure <image> and the protein FASTA sequence of 1a0q(>1A0Q_1|Chain A[auth L]|29G11 FAB (LIGHT CHAIN)|Mus musculus (10090) DIELTQSPSSLSASLGGKVTITCKASQDIKKYIGWYQHKPGKQPRLLIHYTSTLLPGIPSRFRGSGSGRDYSFSISNLEPEDIATYYCLQYYNLRTFGGGTKLEIKRADAAPTVSIFPPSSEQLTSGGASVVCFLNNFYSKDINVKWKIDGSERQNGVLNSWTDQDSKDSTYSMSSTLTLTKDEYERHNSYTCEATHKTSTSPIVKSFNRNE >1A0Q_2|Chain B[auth H]|29G11 FAB (HEAVY CHAIN)|Mus musculus (10090) EVQLQESDAELVKPGASVKISCKASGYTFTDHVIHWVKQKPEQGLEWIGYISPGNGDIKYNEKFKGKATLTADKSSSTAYMQLNSLTSEDSAVYLCKRGYYGRSNVDYWGQGTTLTVSSAKTTPPSVYPLAPGSAAQTNSMVTLGCLVKGYFPEPVTVTWNSGSLSSGVHTFPAVLQSDLYTLSSSVTVPSSTWPSETVTCNVAHPASSTKVDKKIE
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Ki=27nM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_1a0q_e14c72835e44450932a3177b17a3936e.png"
]
| exact_match | chemistry | en |
C029/0009 | This question is based on the molecular structure <image> and the protein FASTA sequence of 1a0t(>1A0T_1|Chains A[auth P], B[auth Q], C[auth R]|SUCROSE-SPECIFIC PORIN|Salmonella typhimurium (90371) SGFEFHGYARSGVIMNDSGASTKSGAYITPAGETGGAIGRLGNQADTYVEMNLEHKQTLDNGATTRFKVMVADGQTSYNDWTASTSDLNVRQAFVELGNLPTFAGPFKGSTLWAGKRFDRDNFDIHWIDSDVVFLAGTGGGIYDVKWNDGLRSNFSLYGRNFGDIDDSSNSVQNYILTMNHFAGPLQMMVSGLRAKDNDERKDSNGNLAKGDAANTGVHALLGLHNDSFYGLRDGSSKTALLYGHGLGAEVKGIGSDGALRPGADTWRIASYGTTPLSENWSVAPAMLAQRSKDRYADGDSYQWATFNLRLIQAINQNFALAYEGSYQYMDLKPEGYNDRQAVNGSFYKLTFAPTFKVGSIGDFFSRPEIRFYTSWMDWSKKLNNYASDDALGSDGFNSGGEWSFGVQMETWF
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Kd=50mM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_1a0t_8dc30bd8835d8b97eb576c14291070a0.png"
]
| exact_match | chemistry | en |
C029/0010 | This question is based on the molecular structure <image> and the protein FASTA sequence of 1a0t(>1A0T_1|Chains A[auth P], B[auth Q], C[auth R]|SUCROSE-SPECIFIC PORIN|Salmonella typhimurium (90371) SGFEFHGYARSGVIMNDSGASTKSGAYITPAGETGGAIGRLGNQADTYVEMNLEHKQTLDNGATTRFKVMVADGQTSYNDWTASTSDLNVRQAFVELGNLPTFAGPFKGSTLWAGKRFDRDNFDIHWIDSDVVFLAGTGGGIYDVKWNDGLRSNFSLYGRNFGDIDDSSNSVQNYILTMNHFAGPLQMMVSGLRAKDNDERKDSNGNLAKGDAANTGVHALLGLHNDSFYGLRDGSSKTALLYGHGLGAEVKGIGSDGALRPGADTWRIASYGTTPLSENWSVAPAMLAQRSKDRYADGDSYQWATFNLRLIQAINQNFALAYEGSYQYMDLKPEGYNDRQAVNGSFYKLTFAPTFKVGSIGDFFSRPEIRFYTSWMDWSKKLNNYASDDALGSDGFNSGGEWSFGVQMETWF
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Kd=50mM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_1a0t_8dc30bd8835d8b97eb576c14291070a0.png"
]
| exact_match | chemistry | en |
C029/0011 | This question is based on the molecular structure <image> and the protein FASTA sequence of 1a1b(>1A1B_1|Chains A, C[auth B]|C-SRC TYROSINE KINASE|Homo sapiens (9606) MDSIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP >1A1B_2|Chains B[auth C], D|ACE-PHOSPHOTYR-GLU-(N,N-DIPENTYL AMINE)| XYEX
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Kd=0.4uM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_1a1b_ac84c87b7c1b6b48346d3e8385bd3eb8.png"
]
| exact_match | chemistry | en |
C029/0012 | This question is based on the molecular structure <image> and the protein FASTA sequence of 1a28(>1A28_1|Chains A, B|PROGESTERONE RECEPTOR|Homo sapiens (9606) GQDIQLIPPLINLLMSIEPDVIYAGHDNTKPDTSSSLLTSLNQLGERQLLSVVKWSKSLPGFRNLHIDDQITLIQYSWMSLMVFGLGWRSYKHVSGQMLYFAPDLILNEQRMKESSFYSLCLTMWQIPQEFVKLQVSQEEFLCMKVLLLLNTIPLEGLRSQTQFEEMRSSYIRELIKAIGLRQKGVVSSSQRFYQLTKLLDNLHDLVKQLHLYCLNTFIQSRALSVEFPEMMSEVIAAQLPKILAGMVKPLLFHKK
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Ki=5.1nM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_1a28_c4700731be2b63f8a81e1f7557b1278f.png"
]
| exact_match | chemistry | en |
C029/0013 | This question is based on the molecular structure <image> and the protein FASTA sequence of 1a2c(>1A2C_1|Chain A[auth L]|Thrombin light chain|Homo sapiens (9606) TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR >1A2C_2|Chain B[auth H]|Thrombin heavy chain|Homo sapiens (9606) IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE >1A2C_3|Chain C[auth I]|Hirudin variant-2|Hirudo medicinalis (6421) NGDFEEIPEEYL >1A2C_4|Chain D[auth J]|Aeruginosin 298-A|Microcystis aeruginosa (1126) XLXR
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| IC50=0.5uM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_1a2c_475885d94ef028a8cc9dffad5a634ea4.png"
]
| exact_match | chemistry | en |
C029/0014 | This question is based on the molecular structure <image> and the protein FASTA sequence of 1a30(>1A30_1|Chains A, B|HIV-1 PROTEASE|Human immunodeficiency virus 1 (11676) PQITLWKRPLVTIKIGGQLKEALLDTGADDTVIEEMSLPGRWKPKMIGGIGGFIKVRQYDQIIIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF >1A30_2|Chain C|TRIPEPTIDE GLU-ASP-LEU| EDL
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Ki=50uM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_1a30_6921669f2ce8394e51c81781bbb5071a.png"
]
| exact_match | chemistry | en |
C029/0015 | This question is based on the molecular structure <image> and the protein FASTA sequence of 1a3e(>1A3E_1|Chain A[auth L]|ALPHA-THROMBIN (SMALL SUBUNIT)|Homo sapiens (9606) TFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGR >1A3E_2|Chain B[auth H]|ALPHA-THROMBIN (LARGE SUBUNIT)|Homo sapiens (9606) IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE >1A3E_3|Chain C[auth I]|Hirudin|Hirudo medicinalis (6421) GGQSHNDGDFEEIPEEYL
Please predict the binding affinity (Kd/Ki/IC50), which represents the molecule's binding affinity to the target protein (format: Kd/Ki/IC50 = <value> <unit>). | []
| Kd=3.5nM | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C029_ligand_1a3e_a6846de57cee0d6918d326e31bd3e2e9.png"
]
| exact_match | chemistry | en |
C023/0001 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 0.13, 'solubility': -4.5, 'hydration_free_energy': -10.21, 'caco2_permeability': -4.6599998, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_001_be760d0f9f35a391dfefaec326079f9e.png"
]
| exact_match | chemistry | en |
C023/0002 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': -0.03, 'solubility': -0.91, 'hydration_free_energy': -12.64, 'caco2_permeability': -4.3400002, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_002_d4c2fbb8b76672c5cd5377f6e32de38f.png"
]
| exact_match | chemistry | en |
C023/0003 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 2.9, 'solubility': -4.5971, 'caco2_permeability': -4.4400001, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_003_68972577b7e4bc3c800457f34e34e31a.png"
]
| exact_match | chemistry | en |
C023/0004 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 0.22, 'solubility': -0.5579999999999999, 'caco2_permeability': -4.1799998, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'yes'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_004_bd807dd08ce8ec2662adf7cbd29b3b88.png"
]
| exact_match | chemistry | en |
C023/0005 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 2.49, 'solubility': -4.187, 'caco2_permeability': -4.8509998, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_005_bdbdede1616a27cde7b49c06ff4d5320.png"
]
| exact_match | chemistry | en |
C023/0006 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'solubility': -4.55, 'hydration_free_energy': -7.43, 'caco2_permeability': -3.9006648, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'yes'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_006_e4a06c9149d407565e1d94f6b4c65c5a.png"
]
| exact_match | chemistry | en |
C023/0007 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 0.25, 'solubility': -1.0333232127, 'caco2_permeability': -4.4400001, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_007_31994e0da88c456736c706ec80397a02.png"
]
| exact_match | chemistry | en |
C023/0008 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 0.34, 'solubility': -3.18, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_008_5f12c6216eceaf97f88d6e10f9f60547.png"
]
| exact_match | chemistry | en |
C023/0009 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 1.38, 'caco2_permeability': -4.3899999, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_009_ed3e7604e80de2d8c4912e582819b4ca.png"
]
| exact_match | chemistry | en |
C023/0010 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 1.08, 'solubility': -4.6202577876, 'caco2_permeability': -4.460681, 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_010_c32f19b7edb5eecc1d45de740b56a74c.png"
]
| exact_match | chemistry | en |
C023/0011 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': -0.11, 'solubility': -1.21, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_011_f33a5d501248acb47ed17cfb79ecd6d9.png"
]
| exact_match | chemistry | en |
C023/0012 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 1.9, 'solubility': -5.09, 'caco2_permeability': -4.987, 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_012_6d0bd42df890bf4115be4b6387e2dbff.png"
]
| exact_match | chemistry | en |
C023/0013 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 0.31, 'solubility': -5.49, 'caco2_permeability': -4.7199998, 'is_hia_activity': 'yes', 'is_bioavailable': 'yes'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_013_1cc260c11d2b8891437f851ee75bb00a.png"
]
| exact_match | chemistry | en |
C023/0014 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': -1.33, 'solubility': -2.4107, 'caco2_permeability': -5.8393164, 'is_hia_activity': 'yes', 'is_pgp_inhibitor': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_014_57522b52d961cc897e3dcbf5c84451cf.png"
]
| exact_match | chemistry | en |
C023/0015 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following absorption-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Lipophilicity, which refers to the Logarithm of the partition coefficient (logP); Solubility, which is the aqueous solubility of the molecule (mg/L); Hydration Free Energy, which is the free energy of hydration (kcal/mol); Caco-2 Permeability, which is the effective permeability of the molecule across Caco-2 cells (cm/s); Is HIA Activity, which indicates whether the molecule shows high human intestinal absorption (yes/no); Is Bioavailable, which indicates whether the molecule is bioavailable (yes/no); and Is Pgp Inhibitor, which indicates whether the molecule inhibits P-glycoprotein (yes/no). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"lipophilicity": ,
"solubility": ,
"hydration_free_energy": ,
"caco2_permeability": ,
"is_hia_activity": ,
"is_bioavailable": ,
"is_pgp_inhibitor":
} | []
| {'lipophilicity': 2.67, 'solubility': -4.4289, 'caco2_permeability': -4.71, 'is_bioavailable': 'yes', 'is_pgp_inhibitor': 'yes'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Absorption_015_12a638e38df23c286a0cab76a7659621.png"
]
| exact_match | chemistry | en |
C024/0001 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'no', 'ppbr': 98.92, 'vdss': 6.1} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_001_7ba08b805eb0b021013ed1e6b6c7bc37.png"
]
| exact_match | chemistry | en |
C024/0002 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 98.61, 'vdss': 1} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_002_21a6414f53738f87689f198713e4d593.png"
]
| exact_match | chemistry | en |
C024/0003 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 14.52, 'vdss': 0.77} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_003_53cb32323f647e81749c21b4c560a087.png"
]
| exact_match | chemistry | en |
C024/0004 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'no', 'ppbr': 99.6, 'vdss': 1} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_004_5ec79bb2af7e850f3deb6d4ddd0cb640.png"
]
| exact_match | chemistry | en |
C024/0005 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 99.9, 'vdss': 1} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_005_ac34a155806e08743008bdb7675f06b2.png"
]
| exact_match | chemistry | en |
C024/0006 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 97, 'vdss': 0.52} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_006_7aa8d3f0b9b8c03f4fdd2cfb6173c8ec.png"
]
| exact_match | chemistry | en |
C024/0007 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 32.88, 'vdss': 6.1} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_007_bbf774cc1cfdb2ba7c6515226d3f01d8.png"
]
| exact_match | chemistry | en |
C024/0008 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 44.27, 'vdss': 1.3} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_008_e741e4c7d75ebda489a09a318154f11a.png"
]
| exact_match | chemistry | en |
C024/0009 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 92.64, 'vdss': 0.43} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_009_f0050a5119b7b16f89da4a082bec714b.png"
]
| exact_match | chemistry | en |
C024/0010 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 85.48, 'vdss': 0.58} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_010_78a723c375b57ae7bbe85454f0618d53.png"
]
| exact_match | chemistry | en |
C024/0011 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'no', 'ppbr': 92.64, 'vdss': 0.79} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_011_5888ee6062793059392e79f721cd64c9.png"
]
| exact_match | chemistry | en |
C024/0012 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 92.8, 'vdss': 1.3} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_012_a8e080ef513bc5e7a1585847e252551c.png"
]
| exact_match | chemistry | en |
C024/0013 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 14.52, 'vdss': 0.63} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_013_d4c2fbb8b76672c5cd5377f6e32de38f.png"
]
| exact_match | chemistry | en |
C024/0014 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'no', 'ppbr': 34.94, 'vdss': 1.4} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_014_fd2e7fb517acab0336f2a5892d97f409.png"
]
| exact_match | chemistry | en |
C024/0015 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following distribution-related properties for the molecule. For each property, provide a value or a 'yes' / 'no' answer where applicable. The properties are as follows: Is BBB, which indicates whether the molecule can cross the Blood-Brain Barrier (yes/no); PPBR, which refers to the Plasma Protein Binding Rate (unit: %); and VDss, which is the Volume of Distribution at steady state (unit: L/kg). Please return your predictions in a JSON dictionary using exactly the following keys. Do not include units or additional descriptions in your output:
{
"is_bbb": ,
"ppbr": ,
"vdss":
} | []
| {'is_bbb': 'yes', 'ppbr': 55.73, 'vdss': 0.8} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Distribution_015_8bc38823bd1d8ea74bdc39d177d951c6.png"
]
| exact_match | chemistry | en |
C010/0000 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Iodo Buchwald-Hartwig amination",
"(B) Bromo Buchwald-Hartwig amination",
"(C) Bromo N-arylation",
"(D) Chloro N-arylation",
"(E) Chloro Buchwald-Hartwig amination"
]
| A | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0000_595ad5fdba72e7138dc857badfa6d619.png"
]
| mcq | chemistry | en |
C010/0001 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Iodo Buchwald-Hartwig amination",
"(B) Chloro Buchwald-Hartwig amination",
"(C) Chloro N-arylation",
"(D) Bromo Buchwald-Hartwig amination",
"(E) Bromo N-arylation"
]
| A | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0001_474815f2441696d1533e4ac56146d9ef.png"
]
| mcq | chemistry | en |
C010/0002 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Chloro Buchwald-Hartwig amination",
"(B) Bromo Buchwald-Hartwig amination",
"(C) Iodo Buchwald-Hartwig amination",
"(D) Bromo N-arylation",
"(E) Chloro N-arylation"
]
| A | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0002_8f2c5ca2356dbe446e88b4c3f4e0630a.png"
]
| mcq | chemistry | en |
C010/0003 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Chloro N-arylation",
"(B) Bromo N-arylation",
"(C) Iodo Buchwald-Hartwig amination",
"(D) Bromo Buchwald-Hartwig amination",
"(E) Chloro Buchwald-Hartwig amination"
]
| D | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0003_5f02bbb0ec3980374caae984aaadb9f3.png"
]
| mcq | chemistry | en |
C010/0004 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Chloro N-arylation",
"(B) Chloro Buchwald-Hartwig amination",
"(C) Bromo N-arylation",
"(D) Iodo Buchwald-Hartwig amination",
"(E) Bromo Buchwald-Hartwig amination"
]
| C | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0004_c36e5620b1a39ec1478b50b6dad330a8.png"
]
| mcq | chemistry | en |
C010/0005 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Bromo Buchwald-Hartwig amination",
"(B) Bromo N-arylation",
"(C) Iodo Buchwald-Hartwig amination",
"(D) Chloro N-arylation",
"(E) Chloro Buchwald-Hartwig amination"
]
| E | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0005_8f976515abd973ee9f51cec48c2d7431.png"
]
| mcq | chemistry | en |
C010/0006 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Iodo Buchwald-Hartwig amination",
"(B) Bromo N-arylation",
"(C) Chloro Buchwald-Hartwig amination",
"(D) Bromo Buchwald-Hartwig amination",
"(E) Chloro N-arylation"
]
| C | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0006_c43d7b119aef7685e54e9ec7a2560b1f.png"
]
| mcq | chemistry | en |
C010/0007 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Iodo Buchwald-Hartwig amination",
"(B) Bromo Buchwald-Hartwig amination",
"(C) Chloro N-arylation",
"(D) Chloro Buchwald-Hartwig amination",
"(E) Bromo N-arylation"
]
| D | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0007_fef385a1d684ce6400e4621dfa72a564.png"
]
| mcq | chemistry | en |
C010/0008 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Chloro Buchwald-Hartwig amination",
"(B) Bromo Buchwald-Hartwig amination",
"(C) Bromo N-arylation",
"(D) Chloro N-arylation",
"(E) Iodo Buchwald-Hartwig amination"
]
| B | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0008_b555fbbaf3bbfb5888f97f086b240fed.png"
]
| mcq | chemistry | en |
C010/0009 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Bromo Buchwald-Hartwig amination",
"(B) Iodo Buchwald-Hartwig amination",
"(C) Chloro Buchwald-Hartwig amination",
"(D) Chloro N-arylation",
"(E) Bromo N-arylation"
]
| C | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0009_5d60110336cb119c67e6809933db34c7.png"
]
| mcq | chemistry | en |
C010/0010 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Chloro N-arylation",
"(B) Bromo Buchwald-Hartwig amination",
"(C) Chloro Buchwald-Hartwig amination",
"(D) Iodo Buchwald-Hartwig amination",
"(E) Bromo N-arylation"
]
| B | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0010_c12dd39a521e37de0bee5786709f866e.png"
]
| mcq | chemistry | en |
C010/0011 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Chloro N-arylation",
"(B) Chloro Buchwald-Hartwig amination",
"(C) Iodo Buchwald-Hartwig amination",
"(D) Bromo Buchwald-Hartwig amination",
"(E) Bromo N-arylation"
]
| B | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0011_90e299c333a6444a656f038204226e93.png"
]
| mcq | chemistry | en |
C010/0012 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Bromo N-arylation",
"(B) Iodo Buchwald-Hartwig amination",
"(C) Bromo Buchwald-Hartwig amination",
"(D) Chloro Buchwald-Hartwig amination",
"(E) Chloro N-arylation"
]
| D | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0012_2a856448764e028eabf953b60e1486bc.png"
]
| mcq | chemistry | en |
C010/0013 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Chloro N-arylation",
"(B) Bromo Buchwald-Hartwig amination",
"(C) Iodo Buchwald-Hartwig amination",
"(D) Bromo N-arylation",
"(E) Chloro Buchwald-Hartwig amination"
]
| E | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0013_7454f279ab3394a317f14842f36a95b2.png"
]
| mcq | chemistry | en |
C010/0014 | Based on the given reactant structure <image>, classify the most likely type of reaction. | [
"(A) Chloro Buchwald-Hartwig amination",
"(B) Bromo Buchwald-Hartwig amination",
"(C) Bromo N-arylation",
"(D) Iodo Buchwald-Hartwig amination",
"(E) Chloro N-arylation"
]
| B | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C010_0014_e44d4c0ffc7778887ce2c43fc362d672.png"
]
| mcq | chemistry | en |
C025/0001 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'yes', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'no', 'CYP2D6_substrate': 'yes', 'CYP3A4_substrate': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_001_c3f7f723e263454552031069aa6c3c2a.png"
]
| exact_match | chemistry | en |
C025/0002 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'yes', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'no', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_002_7844616943be9a8163259e8448234003.png"
]
| exact_match | chemistry | en |
C025/0003 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'yes', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_003_94d9246a49a7fa4682c855a29fe2d8b6.png"
]
| exact_match | chemistry | en |
C025/0004 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'no', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_004_0ead42b241754c6d66746a847077ac8f.png"
]
| exact_match | chemistry | en |
C025/0005 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'no', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_005_c5004cb124c3ba0b0e078a1fdb6feebb.png"
]
| exact_match | chemistry | en |
C025/0006 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'yes', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'yes'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_006_8edeef7679fb814a1b4e7b820beeee2a.png"
]
| exact_match | chemistry | en |
C025/0007 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'no', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_007_bdf0c4dc8e18ab48d99355af688b8e79.png"
]
| exact_match | chemistry | en |
C025/0008 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'yes', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'yes'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_008_b7a2e7060f778bac59a322b6f1d7c4f4.png"
]
| exact_match | chemistry | en |
C025/0009 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'yes', 'CYP2D6_inhibition': 'yes', 'CYP3A4_inhibition': 'yes', 'CYP1A2_inhibition': 'yes', 'CYP2C9_inhibition': 'yes', 'CYP2C9_substrate': 'no', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_009_61d98b08b54f97909463b227991a02d5.png"
]
| exact_match | chemistry | en |
C025/0010 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'no', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_010_6a1f5a3861aa913e5a3b039b8e5d2327.png"
]
| exact_match | chemistry | en |
C025/0011 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'no', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'no'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_011_67e43b6a9520565bc2a20ff25fd0efcc.png"
]
| exact_match | chemistry | en |
C025/0012 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'yes', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'yes', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'yes', 'CYP2D6_substrate': 'yes', 'CYP3A4_substrate': 'yes'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_012_911b1455965b7cb33a4b9855f87ad00c.png"
]
| exact_match | chemistry | en |
C025/0013 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'yes', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'yes'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_013_53cb32323f647e81749c21b4c560a087.png"
]
| exact_match | chemistry | en |
C025/0014 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'yes', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'yes', 'CYP2D6_substrate': 'yes', 'CYP3A4_substrate': 'yes'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_014_fd2e7fb517acab0336f2a5892d97f409.png"
]
| exact_match | chemistry | en |
C025/0015 | This is an exact-match question. Based on the molecular structure shown in <image>, please predict the following metabolism-related properties for the molecule. For each property, provide a 'yes' or 'no' answer. The properties are as follows: whether the molecule inhibits CYP P450 enzymes including 2C19, 2D6, 3A4, 1A2, and 2C9; and whether it is a substrate for CYP2C9, CYP2D6, and CYP3A4. Please return your predictions in a JSON dictionary using exactly the following keys. Do not include any additional descriptions in your output:
{
"CYP2C19_inhibition": ,
"CYP2D6_inhibition": ,
"CYP3A4_inhibition": ,
"CYP1A2_inhibition": ,
"CYP2C9_inhibition": ,
"CYP2C9_substrate": ,
"CYP2D6_substrate": ,
"CYP3A4_substrate":
} | []
| {'CYP2C19_inhibition': 'no', 'CYP2D6_inhibition': 'no', 'CYP3A4_inhibition': 'no', 'CYP1A2_inhibition': 'no', 'CYP2C9_inhibition': 'no', 'CYP2C9_substrate': 'yes', 'CYP2D6_substrate': 'no', 'CYP3A4_substrate': 'yes'} | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/Metabolism_015_092ec9f52fe5aaaf4289e209016e47b4.png"
]
| exact_match | chemistry | en |
C009/0000 | Generate the SMILES representation of the most likely product based on the given reactant structure <image>. The image only contains reactants, excluding catalysts, reagents, or solvents. | []
| CN1C(=CC=N1)CCOC2=CC=C(C=C2)C3CCN(CC3)C4=CN5C(=NN=C5C(F)(F)F)C=C4 | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C009_0000_e9e4b7edd342e04c5a468e30e7eeb392.png"
]
| exact_match | chemistry | en |
C009/0001 | Generate the SMILES representation of the most likely product based on the given reactant structure <image>. The image only contains reactants, excluding catalysts, reagents, or solvents. | []
| CC1=NN(C=C1NC2=NC=C(C(=C2)NC3=C(C(=CC=C3)OC)C(=O)NC)C(F)(F)F)C | [
"/fs-computility/ai4sData/earth-shared/SFE/sfe_dataset/v0/images/C009_0001_2c72e6e771d1571cd5a95db2d88ec4af.png"
]
| exact_match | chemistry | en |
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