num_atoms
int64 3
29
| atomic_symbols
sequencelengths 3
29
| pos
sequencelengths 3
29
| charges
sequencelengths 3
29
| harmonic_oscillator_frequencies
sequencelengths 3
150
| smiles
stringlengths 1
28
| inchi
stringlengths 17
86
| A
float64 0
620k
| B
float64 0.34
438
| C
float64 0.33
283
| mu
float64 0
29.6
| alpha
float64 6.31
197
| homo
float64 -0.43
-0.1
| lumo
float64 -0.18
0.19
| gap
float64 0.02
0.62
| r2
float64 19
3.37k
| zpve
float64 0.02
0.27
| u0
float64 -714.57
-40.48
| u
float64 -714.56
-40.48
| h
float64 -714.56
-40.48
| g
float64 -714.6
-40.5
| cv
float64 6
47
| canonical_smiles
stringlengths 1
34
| logP
float64 -4.91
3.76
| qed
float64 0.12
0.67
| np_score
float64 -3.74
4.19
| sa_score
float64 1
7.88
| ring_count
int64 0
8
| R3
int64 0
3
| R4
int64 0
6
| R5
int64 0
5
| R6
int64 0
4
| R7
int64 0
4
| R8
int64 0
2
| R9
int64 0
1
| single_bond
int64 0
13
| double_bond
int64 0
4
| triple_bond
int64 0
4
| aromatic_bond
int64 0
10
|
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
18 | [
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"H",
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[
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2977.2973,
3006.8052,
3019.3949,
3053.0334,
3061.5149,
3118.4532,
3125.8652,
3149.335
] | COCC(C)C(F)(F)F | InChI=1S/C5H9F3O/c1-4(3-9-2)5(6,7)8/h4H,3H2,1-2H3 | 2.93326 | 0.8978 | 0.80528 | 1.9419 | 61.8 | -0.2647 | 0.0827 | 0.3474 | 1,440.122 | 0.141878 | -570.594118 | -570.584099 | -570.583155 | -570.629943 | 34.879 | COCC(C)C(F)(F)F | 1.8312 | 0.571107 | -0.153937 | 3.07528 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 |
17 | [
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"C",
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"C",
"F",
"F",
"F",
"H",
"H",
"H",
"H",
"H",
"H",
"H",
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[
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[
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[
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[
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[
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[
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0.131906,
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0.10388,
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3011.5547,
3024.7568,
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3119.0184,
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] | COCC(N)C(F)(F)F | InChI=1S/C4H8F3NO/c1-9-2-3(8)4(5,6)7/h3H,2,8H2,1H3 | 3.0464 | 0.89833 | 0.81121 | 3.0217 | 58.34 | -0.2525 | 0.074 | 0.3264 | 1,413.5329 | 0.131159 | -586.636047 | -586.626209 | -586.625264 | -586.671597 | 34.321 | COCC(N)C(F)(F)F | 0.5224 | 0.611252 | -0.325761 | 3.364199 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 |
16 | [
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"C",
"F",
"F",
"F",
"H",
"H",
"H",
"H",
"H",
"H",
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[
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[
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[
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181.2017,
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2958.0775,
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] | COCC(O)C(F)(F)F | InChI=1S/C4H7F3O2/c1-9-2-3(8)4(5,6)7/h3,8H,2H2,1H3 | 2.55694 | 1.08228 | 0.90913 | 2.4501 | 54.86 | -0.2674 | 0.0642 | 0.3316 | 1,287.1704 | 0.118298 | -606.512494 | -606.502798 | -606.501854 | -606.548179 | 33.545 | COCC(O)C(F)(F)F | 0.556 | 0.613002 | -0.044258 | 3.112803 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 |
18 | [
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"F",
"F",
"H",
"H",
"H",
"H",
"H",
"H",
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[
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] | [
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0.115036,
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] | OCCCCC(F)(F)F | InChI=1S/C5H9F3O/c6-5(7,8)3-1-2-4-9/h9H,1-4H2 | 4.48111 | 0.53421 | 0.52786 | 2.1359 | 61.78 | -0.2704 | 0.0732 | 0.3436 | 2,005.3927 | 0.142684 | -570.600312 | -570.590317 | -570.589373 | -570.636847 | 34.617 | OCCCCC(F)(F)F | 1.7113 | 0.594516 | -0.03178 | 2.207118 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 |
17 | [
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"F",
"F",
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"H",
"H",
"H",
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[
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] | [
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0.103235,
0.092677,
0.117657,
0.089025,
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2962.5596,
2988.8596,
3030.7058,
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3095.9091,
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] | OCCNCC(F)(F)F | InChI=1S/C4H8F3NO/c5-4(6,7)3-8-1-2-9/h8-9H,1-3H2 | 3.92517 | 0.69775 | 0.67966 | 2.8297 | 58.69 | -0.2341 | 0.0651 | 0.2993 | 1,616.3345 | 0.131903 | -586.63714 | -586.627552 | -586.626607 | -586.672957 | 33.635 | OCCNCC(F)(F)F | 0.1306 | 0.550223 | -0.952478 | 2.433377 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 0 | 8 | 0 | 0 | 0 |
16 | [
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