Datasets:
yairschiff
/
qm9

Dataset card Data Studio Files Community
1
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
15
[ "C", "C", "C", "N", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H" ]
[ [ -0.4783673044, 1.8179553127, 0.2334389274 ], [ 0.1501095089, 0.4303937793, 0.0825986264 ], [ 1.0224590232, 0.090610682, 1.3169614957 ], [ 1.6989224166, -1.0907576541, 1.2492216216 ], [ 1.135366875, 0.8637358708, 2.2445532147 ], [ -0.9212293828, -0.6272494803, -0.1650129452 ], [ -1.7299528074, -0.2816443984, -1.1746671864 ], [ -0.3819130603, -1.8250840307, -0.5017172807 ], [ -1.6838728803, -0.8307764565, 0.915836178 ], [ 0.3043562113, 2.5569189312, 0.4057474885 ], [ -1.0372627225, 2.0850141808, -0.6651942496 ], [ -1.149711629, 1.8429865259, 1.0940567432 ], [ 0.7964009217, 0.403152517, -0.8027771503 ], [ 1.4500627266, -1.7933864481, 0.5743297623 ], [ 2.2003445035, -1.3752600618, 2.0757243142 ] ]
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CC(C(N)=O)C(F)(F)F
InChI=1S/C4H6F3NO/c1-2(3(8)9)4(5,6)7/h2H,1H3,(H2,8,9)
2.38772
1.37935
1.08188
2.3447
54.39
-0.2613
0.0141
0.2754
1,093.7121
0.107948
-585.497917
-585.488714
-585.48777
-585.532711
32.978
CC(C(N)=O)C(F)(F)F
0.6701
0.572546
-0.51208
3.230874
0
0
0
0
0
0
0
0
7
1
0
0
14
[ "N", "C", "C", "N", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]
[ [ 0.2151702392, 1.5179458306, 0.0424022427 ], [ 0.03952056, 0.0870044599, -0.0690415305 ], [ 0.7220330994, -0.422700649, -1.3698333894 ], [ 0.7222108428, -1.7647354398, -1.5603537177 ], [ 1.1685046994, 0.3677047479, -2.1776453821 ], [ 0.6111795876, -0.5885182651, 1.1864468742 ], [ 0.0798237633, -0.0689996898, 2.2926443908 ], [ 0.3178926011, -1.9183632896, 1.2038334869 ], [ 1.9369895344, -0.4757949689, 1.2624170623 ], [ 0.634987511, 1.844676183, -0.8245835851 ], [ -0.6671869451, 1.9913422244, 0.179596045 ], [ -1.0137737268, -0.225069955, -0.1092536959 ], [ 0.490586803, -2.3958714707, -0.8124719423 ], [ 1.2228993807, -2.118164568, -2.3599806289 ] ]
[ -0.508783, -0.24585, 0.411963, -0.520135, -0.359034, 0.301113, -0.062708, -0.104263, -0.063533, 0.256336, 0.23964, 0.115405, 0.271066, 0.268784 ]
[ 46.3382, 76.9642, 186.8438, 206.4634, 249.6773, 308.6565, 364.1003, 369.4292, 390.2966, 490.0503, 497.2558, 536.9379, 585.5631, 638.1593, 656.241, 734.9715, 828.4003, 862.0287, 918.1191, 1101.2437, 1133.845, 1136.8744, 1186.0773, 1226.9587, 1288.2342, 1342.5971, 1363.2458, 1412.1837, 1625.3547, 1647.3684, 1806.6526, 3012.0569, 3493.9545, 3598.2841, 3613.6082, 3731.4815 ]
NC(C(N)=O)C(F)(F)F
InChI=1S/C3H5F3N2O/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H2,8,9)
2.44667
1.38389
1.08298
2.8992
50.98
-0.2536
0.0083
0.2619
1,070.7043
0.097201
-601.540855
-601.531843
-601.530899
-601.575291
32.416
NC(=O)C(N)C(F)(F)F
-0.6387
0.510916
-0.40659
3.387995
0
0
0
0
0
0
0
0
7
1
0
0
13
[ "N", "C", "O", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H" ]
[ [ 0.0297271888, 1.2789057872, -0.0686194406 ], [ 0.0630400119, -0.0704681417, -0.0508153967 ], [ 1.0792239162, -0.7365716222, -0.1370791172 ], [ -1.2955982361, -0.8116155188, 0.0263469309 ], [ -1.062990916, -2.1805630859, -0.0055191146 ], [ -2.0666599135, -0.4518287475, 1.3028581166 ], [ -2.4431281111, 0.8528583226, 1.2712054052 ], [ -3.1736703454, -1.1782194151, 1.4200422862 ], [ -1.3274108759, -0.6296524151, 2.3995419263 ], [ 0.9073531206, 1.7737638677, -0.0474972455 ], [ -0.8138279397, 1.7746897674, 0.1658462094 ], [ -1.9286357522, -0.4934677976, -0.8157891479 ], [ -0.0908882275, -2.260697551, -0.0239704923 ] ]
[ -0.516683, 0.383403, -0.369727, -0.104515, -0.418303, 0.266974, -0.097935, -0.052602, -0.066956, 0.274787, 0.275466, 0.12111, 0.304981 ]
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NC(=O)C(O)C(F)(F)F
InChI=1S/C3H4F3NO2/c4-3(5,6)1(8)2(7)9/h1,8H,(H2,7,9)
2.47798
1.39677
1.10464
3.5575
47.67
-0.2871
-0.002
0.2851
1,043.2753
0.084834
-621.423548
-621.41499
-621.414045
-621.457319
30.981
NC(=O)C(O)C(F)(F)F
-0.6051
0.514126
-0.173328
3.290452
0
0
0
0
0
0
0
0
7
1
0
0
14
[ "F", "C", "F", "F", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]
[ [ -0.4618168673, 0.1771775513, -0.3356687289 ], [ -0.0179928462, 1.3907113193, 0.0246504501 ], [ 1.3123651721, 1.3010843174, 0.1799088433 ], [ -0.240540364, 2.221409062, -1.0060484759 ], [ -0.671320354, 1.8556559732, 1.2399766159 ], [ -1.2094964607, 2.2437327784, 2.243646527 ], [ -1.8521236416, 2.7002993094, 3.4366911871 ], [ -1.0872074974, 3.5651379499, 4.4292982622 ], [ -2.1777127129, 4.1779025084, 3.6071841902 ], [ -2.5652680855, 2.0002720481, 3.8607754321 ], [ -1.2688474101, 3.3764299163, 5.4809453923 ], [ -0.0613124632, 3.8083613399, 4.1808371791 ], [ -1.896951542, 4.8397701329, 2.7969639635 ], [ -3.1207330671, 4.4169533134, 4.084818312 ] ]
[ -0.072761, 0.258536, -0.07377, -0.073765, -0.182538, 0.162073, -0.174396, -0.251058, -0.251048, 0.125919, 0.129003, 0.137392, 0.137412, 0.129001 ]
[ 5.2596, 79.5952, 83.1429, 190.4461, 203.8141, 381.1824, 431.3081, 451.736, 527.2074, 545.5468, 612.079, 618.7156, 732.7845, 792.7374, 824.1209, 866.1447, 891.6843, 995.7991, 1066.9705, 1086.4011, 1114.424, 1136.869, 1172.6019, 1176.847, 1201.6641, 1211.4362, 1301.1346, 1395.5326, 1468.3822, 1498.1449, 2376.4617, 3145.5411, 3148.8211, 3157.0439, 3230.6748, 3245.3825 ]
FC(F)(F)C#CC1CC1
InChI=1S/C6H5F3/c7-6(8,9)4-3-5-1-2-5/h5H,1-2H2
4.09552
0.66966
0.66523
3.6186
64.89
-0.2682
0.0094
0.2776
1,656.7322
0.096521
-531.009824
-531.00121
-531.000266
-531.046691
30.032
FC(F)(F)C#CC1CC1
1.9621
0.444065
-0.208424
3.342214
1
1
0
0
0
0
0
0
8
0
1
0
13
[ "F", "C", "F", "F", "C", "C", "C", "C", "N", "H", "H", "H", "H" ]
[ [ -0.041539373, 0.0718262542, -0.0593277888 ], [ -0.0260686848, 1.409077785, 0.0212404309 ], [ 1.2556853622, 1.8024446408, -0.0072956304 ], [ -0.6157043395, 1.8860424052, -1.0843000829 ], [ -0.6963057141, 1.8741407469, 1.2308258919 ], [ -1.2409906363, 2.2564533771, 2.2329350531 ], [ -1.9101818642, 2.7214068249, 3.4122855032 ], [ -1.134825922, 3.4703092265, 4.4501688816 ], [ -2.1134020114, 4.1747058193, 3.622884216 ], [ -2.7525816534, 2.1142752281, 3.7320998671 ], [ -1.4138882308, 3.3503582062, 5.4926977179 ], [ -0.0756858181, 3.6243699921, 4.2674424038 ], [ -1.6403137946, 4.6904242138, 2.8843198765 ] ]
[ -0.069135, 0.261897, -0.071358, -0.070017, -0.176275, 0.168697, -0.175658, -0.223535, -0.298259, 0.133286, 0.136742, 0.134795, 0.248821 ]
[ 14.7521, 81.8146, 86.1309, 194.232, 210.942, 381.3643, 433.7705, 453.8263, 530.2691, 568.6735, 611.4581, 621.8832, 743.8895, 815.259, 853.273, 949.5289, 974.1792, 1034.4955, 1114.8435, 1141.2224, 1178.7529, 1181.5206, 1187.9635, 1251.371, 1287.438, 1308.2565, 1394.906, 1506.3172, 2376.1889, 3119.6015, 3148.7995, 3211.765, 3506.4807 ]
FC(F)(F)C#CC1CN1
InChI=1S/C5H4F3N/c6-5(7,8)2-1-4-3-9-4/h4,9H,3H2
4.16533
0.66957
0.66643
2.129
61.43
-0.2623
-0.0066
0.2556
1,622.8578
0.085375
-547.046507
-547.038069
-547.037125
-547.082306
29.018
FC(F)(F)C#CC1CN1
0.5239
0.379376
-0.007352
4.353506
1
1
0
0
0
0
0
0
8
0
1
0
12
[ "F", "C", "F", "F", "C", "C", "C", "C", "O", "H", "H", "H" ]
[ [ 0.0836859298, 0.059004078, 0.0323126598 ], [ -0.028979684, 1.3938779585, 0.012277563 ], [ 1.2036239377, 1.9042768444, -0.1056416273 ], [ -0.711818773, 1.7264913287, -1.0902380453 ], [ -0.6915674824, 1.8827152238, 1.2194192011 ], [ -1.2283617168, 2.2880481558, 2.2147670809 ], [ -1.8936508307, 2.7493047326, 3.4040901623 ], [ -1.1550950236, 3.4611263249, 4.467512024 ], [ -2.009648723, 4.1666425704, 3.5783347128 ], [ -2.7834283405, 2.1866540853, 3.6826103102 ], [ -1.5061437306, 3.3739795246, 5.4943892212 ], [ -0.0899725129, 3.6413810531, 4.3394446473 ] ]
[ -0.06956, 0.263755, -0.067899, -0.066463, -0.134292, 0.166665, -0.134879, -0.156609, -0.203013, 0.134077, 0.131557, 0.13666 ]
[ 8.7401, 81.7352, 87.4119, 197.7449, 213.3422, 375.3229, 437.0479, 454.7171, 529.2729, 581.3407, 614.0578, 624.1721, 749.047, 844.3428, 870.7074, 963.8558, 1065.0714, 1100.7306, 1158.0017, 1165.4708, 1185.0119, 1186.2641, 1262.2768, 1302.8833, 1404.1748, 1519.2775, 2386.9264, 3093.37, 3125.4862, 3189.7079 ]
FC(F)(F)C#CC1CO1
InChI=1S/C5H3F3O/c6-5(7,8)2-1-4-3-9-4/h4H,3H2
4.26182
0.66111
0.65784
2.8353
57.25
-0.2881
-0.017
0.2711
1,616.7745
0.072394
-566.923632
-566.915271
-566.914327
-566.959878
28.286
FC(F)(F)C#CC1CO1
0.9509
0.3565
-0.075213
4.305629
1
1
0
0
0
0
0
0
8
0
1
0
12
[ "F", "C", "F", "F", "C", "C", "C", "C", "C", "H", "H", "H" ]
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[ -0.071255, 0.265281, -0.068977, -0.069411, -0.161407, 0.162429, -0.504893, 0.311466, -0.425917, 0.176384, 0.17635, 0.209949 ]
[ 13.2034, 64.2836, 107.6782, 149.8687, 303.2027, 323.3196, 324.0975, 393.5613, 459.7934, 460.05, 597.4777, 614.8556, 625.8555, 635.7619, 665.023, 772.344, 933.0212, 937.3847, 1040.278, 1182.2668, 1184.3176, 1230.8462, 1292.5226, 1335.6223, 1447.557, 2252.3915, 2396.7989, 3016.1719, 3043.6859, 3504.8758 ]
FC(F)(F)C#CCC#C
InChI=1S/C6H3F3/c1-2-3-4-5-6(7,8)9/h1H,3H2
3.88577
0.65827
0.62707
2.7844
60.8
-0.2811
0.0007
0.2818
1,671.0314
0.071325
-529.780879
-529.771918
-529.770974
-529.81719
30.659
C#CCC#CC(F)(F)F
1.5754
0.438714
-0.227161
3.930218
0
0
0
0
0
0
0
0
6
0
2
0
11
[ "F", "C", "F", "F", "C", "C", "C", "C", "N", "H", "H" ]
[ [ 0.0265916353, 0.0353346039, -0.0069322427 ], [ -0.0111444832, 1.3735673777, 0.0007474624 ], [ 1.2486727731, 1.8184922406, -0.0557742743 ], [ -0.6365576342, 1.7712435367, -1.1124072241 ], [ -0.6941575549, 1.8704151287, 1.1969134357 ], [ -1.2537659108, 2.2766859575, 2.1760502385 ], [ -1.9382773167, 2.7520738322, 3.3751554005 ], [ -1.9899360908, 4.2165042064, 3.462870685 ], [ -2.0390899744, 5.3663994296, 3.5473324204 ], [ -2.9638647154, 2.3628318558, 3.4002118763 ], [ -1.4371685881, 2.3645693809, 4.2711089723 ] ]
[ -0.067679, 0.271706, -0.064391, -0.064486, -0.138808, 0.153104, -0.485178, 0.285521, -0.285518, 0.197853, 0.197875 ]
[ 4.7476, 66.2253, 108.2542, 153.9478, 302.2556, 344.4016, 372.5126, 397.6393, 459.9012, 462.4136, 605.6457, 614.9437, 630.6278, 775.7295, 922.9857, 934.839, 1044.532, 1190.3236, 1194.0953, 1234.7523, 1288.1415, 1339.187, 1443.0045, 2376.6201, 2404.709, 3034.5356, 3067.8552 ]
FC(F)(F)C#CCC#N
InChI=1S/C5H2F3N/c6-5(7,8)3-1-2-4-9/h2H2
3.95553
0.65286
0.62394
3.3367
55.98
-0.3169
-0.0197
0.2972
1,644.3325
0.060998
-545.884994
-545.876386
-545.875442
-545.92205
28.61
N#CCC#CC(F)(F)F
1.46578
0.458741
-0.553173
3.795712
0
0
0
0
0
0
0
0
6
0
2
0
12
[ "F", "C", "F", "F", "C", "C", "C", "C", "O", "H", "H", "H" ]
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[ -0.068736, 0.265856, -0.067761, -0.069692, -0.150305, 0.116857, -0.432571, 0.170517, -0.218554, 0.173592, 0.172503, 0.108294 ]
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FC(F)(F)C#CCC=O
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FC(F)(F)C(=N)N1CC1
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FC(F)(F)C(=O)C1CC1
InChI=1S/C5H5F3O/c6-5(7,8)4(9)3-1-2-3/h3H,1-2H2
3.07332
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FC(F)(F)C(=O)C1CN1
InChI=1S/C4H4F3NO/c5-4(6,7)3(9)2-1-8-2/h2,8H,1H2
3.11615
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FC(F)(F)C(=O)C1CO1
InChI=1S/C4H3F3O2/c5-4(6,7)3(8)2-1-9-2/h2H,1H2
3.14211
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FC(F)(F)C(=O)N1CC1
InChI=1S/C4H4F3NO/c5-4(6,7)3(9)8-1-2-8/h1-2H2
2.82052
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FC(F)(F)C(=O)CC#C
InChI=1S/C5H3F3O/c1-2-3-4(9)5(6,7)8/h1H,3H2
3.54366
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FC(F)(F)C(=N)NC=N
InChI=1S/C3H4F3N3/c4-3(5,6)2(8)9-1-7/h1H,(H3,7,8,9)
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FC(F)(F)C(=N)NC=O
InChI=1S/C3H3F3N2O/c4-3(5,6)2(7)8-1-9/h1H,(H2,7,8,9)
3.39179
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FC(F)(F)C(=O)NC=N
InChI=1S/C3H3F3N2O/c4-3(5,6)2(9)8-1-7/h1H,(H2,7,8,9)
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CC(O)(C#N)C(F)(F)F
InChI=1S/C4H4F3NO/c1-3(9,2-8)4(5,6)7/h9H,1H3
2.1732
1.5068
1.33666
2.384
51.35
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0.3257
983.3466
0.083269
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31.915
CC(O)(C#N)C(F)(F)F
0.82328
0.504738
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3.725142
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16
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CC(C)(C=O)C(F)(F)F
InChI=1S/C5H7F3O/c1-4(2,3-9)5(6,7)8/h3H,1-2H3
2.25793
1.34556
1.27195
1.9063
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34.123
CC(C)(C=O)C(F)(F)F
1.7738
0.507093
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3.206424
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14
[ "C", "C", "O", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H" ]
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CC(O)(C=O)C(F)(F)F
InChI=1S/C4H5F3O2/c1-3(9,2-8)4(5,6)7/h2,9H,1H3
2.00538
1.64209
1.37032
2.0773
51.19
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0.2192
979.3857
0.093595
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32.773
CC(O)(C=O)C(F)(F)F
0.4986
0.541
0.12562
3.711204
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7
1
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12
[ "F", "C", "F", "F", "C", "C", "O", "C", "C", "H", "H", "H" ]
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FC(F)(F)C(C=O)C#C
InChI=1S/C5H3F3O/c1-2-4(3-9)5(6,7)8/h1,3-4H
1.8746
1.60222
1.04685
1.9175
54.16
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0.2187
1,082.4517
0.070584
-566.960683
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-566.995406
30.315
C#CC(C=O)C(F)(F)F
0.997
0.387845
0.111798
4.493195
0
0
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0
0
6
1
1
0
18
[ "C", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CC1(CCC1)C(F)(F)F
InChI=1S/C6H9F3/c1-5(3-2-4-5)6(7,8)9/h2-4H2,1H3
2.31472
1.49384
1.31955
2.0555
63.95
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0.0864
0.3955
1,047.5317
0.143466
-533.462717
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33.007
CC1(C(F)(F)F)CCC1
2.7389
0.482435
0.236333
2.827468
1
0
1
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9
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17
[ "C", "C", "C", "C", "N", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CC1(CCN1)C(F)(F)F
InChI=1S/C5H8F3N/c1-4(2-3-9-4)5(6,7)8/h9H,2-3H2,1H3
2.51229
1.39356
1.28315
2.9586
60.49
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0.0687
0.3063
1,049.2507
0.132287
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32.23
CC1(C(F)(F)F)CCN1
1.3007
0.533011
0.306695
3.932294
1
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9
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16
[ "C", "C", "C", "C", "O", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
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CC1(CCO1)C(F)(F)F
InChI=1S/C5H7F3O/c1-4(2-3-9-4)5(6,7)8/h2-3H2,1H3
2.4172
1.50931
1.34592
2.5651
57.05
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0.07
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0.119634
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31.322
CC1(C(F)(F)F)CCO1
1.7277
0.497473
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3.613644
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[ "C", "C", "C", "O", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H" ]
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CC1(COC1)C(F)(F)F
InChI=1S/C5H7F3O/c1-4(2-9-3-4)5(6,7)8/h2-3H2,1H3
2.45449
1.42409
1.28199
1.7726
56.9
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31.055
CC1(C(F)(F)F)COC1
1.5852
0.496032
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3.258694
1
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[ "N", "C", "C", "C", "C", "C", "F", "F", "F", "H", "H", "H", "H", "H", "H", "H", "H" ]
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NC1(CCC1)C(F)(F)F
InChI=1S/C5H8F3N/c6-5(7,8)4(9)2-1-3-4/h1-3,9H2
2.35049
1.495
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0.9147
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NC1(C(F)(F)F)CCC1
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NC1(COC1)C(F)(F)F
InChI=1S/C4H6F3NO/c5-4(6,7)3(8)1-9-2-3/h1-2,8H2
2.48044
1.43496
1.29546
1.6858
53.5
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0.0573
0.3174
999.9274
0.108954
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30.629
NC1(C(F)(F)F)COC1
0.2764
0.525351
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3.422966
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OC1(CCC1)C(F)(F)F
InChI=1S/C5H7F3O/c6-5(7,8)4(9)2-1-3-4/h9H,1-3H2
2.38619
1.49922
1.33617
1.5211
57.11
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0.3527
1,004.8532
0.119965
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31.683
OC1(C(F)(F)F)CCC1
1.4637
0.539693
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2.776086
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15
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OC1(CNC1)C(F)(F)F
InChI=1S/C4H6F3NO/c5-4(6,7)3(9)1-8-2-3/h8-9H,1-2H2
2.55809
1.39035
1.28559
1.3164
53.63
-0.2335
0.0694
0.3029
1,009.6161
0.108673
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30.867
OC1(C(F)(F)F)CNC1
-0.117
0.492693
0.128505
3.318566
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14
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OC1(COC1)C(F)(F)F
InChI=1S/C4H5F3O2/c5-4(6,7)3(8)1-9-2-3/h8H,1-2H2
2.51281
1.44442
1.30557
1.3877
50.21
-0.2649
0.0532
0.3181
980.0518
0.096093
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29.846
OC1(C(F)(F)F)COC1
0.31
0.527028
0.048119
3.2497
1
0
1
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9
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14
[ "F", "C", "F", "F", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]
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FC(F)(F)C1(CC1)C#C
InChI=1S/C6H5F3/c1-2-5(3-4-5)6(7,8)9/h1H,3-4H2
2.20258
1.60692
1.2159
2.1196
60.6
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0.033
0.2951
1,019.3571
0.095645
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31.146
C#CC1(C(F)(F)F)CC1
1.9621
0.444065
-0.355304
3.923806
1
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8
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1
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13
[ "F", "C", "F", "F", "C", "C", "C", "C", "N", "H", "H", "H", "H" ]
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FC(F)(F)C1(CC1)C#N
InChI=1S/C5H4F3N/c6-5(7,8)4(3-9)1-2-4/h1-2H2
2.22028
1.61028
1.22305
3.9496
55.59
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0.0108
0.3239
995.2938
0.085367
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29.016
N#CC1(C(F)(F)F)CC1
1.85248
0.496843
-0.627145
3.709147
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1
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8
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1
0
13
[ "F", "C", "F", "F", "C", "C", "N", "C", "C", "H", "H", "H", "H" ]
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FC(F)(F)C1(CN1)C#C
InChI=1S/C5H4F3N/c1-2-4(3-9-4)5(6,7)8/h1,9H,3H2
2.21947
1.62935
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1.2166
57.2
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996.4579
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30.143
C#CC1(C(F)(F)F)CN1
0.5239
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12
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FC(F)(F)C1(CN1)C#N
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FC(F)(F)C1(CO1)C#C
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FC(F)(F)C1(CO1)C#N
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FC(F)(F)C1(CC1)C=O
InChI=1S/C5H5F3O/c6-5(7,8)4(3-9)1-2-4/h3H,1-2H2
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FC(F)(F)C1(CN1)C=O
InChI=1S/C4H4F3NO/c5-4(6,7)3(2-9)1-8-3/h2,8H,1H2
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FC(F)(F)C1(CO1)C=O
InChI=1S/C4H3F3O2/c5-4(6,7)3(1-8)2-9-3/h1H,2H2
2.06041
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FC(F)(F)C12CC(C1)C2
InChI=1S/C6H7F3/c7-6(8,9)5-1-4(2-5)3-5/h4H,1-3H2
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FC(F)(F)C12CC(C1)C2
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FC(F)(F)C12CC(C1)N2
InChI=1S/C5H6F3N/c6-5(7,8)4-1-3(2-4)9-4/h3,9H,1-2H2
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FC(F)(F)C12CC(C1)N2
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FC(F)(F)C12CC(C1)O2
InChI=1S/C5H5F3O/c6-5(7,8)4-1-3(2-4)9-4/h3H,1-2H2
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FC(F)(F)C12CCC1N2
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FC(F)(F)C12CCC1O2
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FC(F)(F)C12CN1CC2
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FC(F)(F)C1=CCCC1
InChI=1S/C6H7F3/c7-6(8,9)5-3-1-2-4-5/h3H,1-2,4H2
3.17767
1.11678
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29.514
FC(F)(F)C1=CCCC1
2.659
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3.008841
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[ "F", "C", "F", "F", "C", "C", "C", "O", "C", "H", "H", "H", "H", "H" ]
[ [ -0.017637217, 0.0616051635, -0.0467109062 ], [ -0.0406279993, 1.3965515952, 0.0414193087 ], [ 1.2311456121, 1.8324097381, -0.0203680512 ], [ -0.6641486465, 1.868058736, -1.0540701205 ], [ -0.7099778123, 1.8693165364, 1.2849285847 ], [ -1.2442154221, 1.1200484182, 2.2402399259 ], [ -1.8108234761, 2.008404736, 3.3089737533 ], [ -1.5484452864, 3.3392142033, 2.8725112101 ], [ -0.8675842064, 3.3297345997, 1.622265754 ], [ -1.2791735136, 0.0394543693, 2.2685119664 ], [ -2.8940626916, 1.8596273157, 3.4399135771 ], [ -1.3389216974, 1.8312994179, 4.2880541314 ], [ 0.1026525546, 3.8402898386, 1.7123997368 ], [ -1.4550122181, 3.8680956622, 0.8638033795 ] ]
[ -0.069386, 0.231194, -0.079821, -0.079833, 0.137707, -0.22196, -0.101913, -0.267958, -0.158656, 0.130601, 0.117865, 0.117886, 0.122146, 0.122129 ]
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FC(F)(F)C1=CCOC1
InChI=1S/C5H5F3O/c6-5(7,8)4-1-2-9-3-4/h1H,2-3H2
3.31671
1.11718
0.99126
1.5644
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0.097447
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27.928
FC(F)(F)C1=CCOC1
1.5053
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[ "F", "C", "F", "F", "C", "N", "C", "C", "N", "H", "H", "H", "H", "H" ]
[ [ 0.4357968348, 0.1667243152, 0.1613690735 ], [ -0.0262221147, 1.4034996651, 0.0578695767 ], [ 1.018113687, 2.230182862, -0.1640342788 ], [ -0.817585204, 1.4725280835, -1.0197873305 ], [ -0.765781649, 1.8425004662, 1.3031109549 ], [ -1.2643677559, 1.027047716, 2.1431926774 ], [ -1.9494025663, 1.8676503127, 3.1454246437 ], [ -1.4906403336, 3.3275855353, 2.8646036466 ], [ -0.9764764771, 3.197917036, 1.490964247 ], [ -3.0322302676, 1.7564182276, 3.0108371525 ], [ -1.7095518348, 1.5297055679, 4.1565777449 ], [ -2.3063929613, 4.0523462118, 2.917063289 ], [ -0.6989648843, 3.6457447238, 3.5557544865 ], [ -0.2529276333, 3.829265737, 1.1788746966 ] ]
[ -0.041567, 0.257192, -0.091104, -0.066829, 0.204844, -0.29344, -0.165785, -0.188338, -0.348312, 0.124624, 0.12202, 0.1215, 0.112415, 0.252781 ]
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FC(F)(F)C1=NCCN1
InChI=1S/C4H5F3N2/c5-4(6,7)3-8-1-2-9-3/h1-2H2,(H,8,9)
3.30751
1.18528
1.04669
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55.75
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1,114.8308
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27.939
FC(F)(F)C1=NCCN1
0.5504
0.518989
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3.263697
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1
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[ [ -0.3063928934, 0.1262073415, -0.2514069401 ], [ -0.0527168393, 1.3969592688, 0.0284909888 ], [ 1.2729968927, 1.5603661231, 0.1129326531 ], [ -0.4940629973, 2.1544557591, -0.9828890433 ], [ -0.715407587, 1.816747694, 1.3248281986 ], [ -1.4214439144, 1.066972166, 2.0565487788 ], [ -1.8416387727, 1.9098670212, 3.1917555116 ], [ -1.2027714372, 3.2974300584, 2.9142525941 ], [ -0.4914845107, 3.1043644476, 1.6626129492 ], [ -2.934253019, 1.9475378746, 3.2334738792 ], [ -1.4925883829, 1.4625154756, 4.1271776335 ], [ -1.9319576184, 4.0973714337, 2.7663496174 ], [ -0.4764709904, 3.6077690163, 3.6690153393 ] ]
[ -0.043346, 0.266131, -0.069532, -0.069584, 0.247332, -0.298781, -0.191076, -0.116302, -0.254648, 0.132242, 0.132242, 0.132659, 0.132663 ]
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FC(F)(F)C1=NCCO1
InChI=1S/C4H4F3NO/c5-4(6,7)3-8-1-2-9-3/h1-2H2
3.34645
1.20606
1.06423
3.3191
52.08
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0.2591
1,088.5512
0.086567
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26.817
FC(F)(F)C1=NCCO1
0.9774
0.489753
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3.519909
1
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1
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8
1
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[ "F", "C", "F", "F", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.37235591, 0.1697970152, -0.2304507218 ], [ 0.0127952199, 1.4504588502, -0.0491589204 ], [ 1.1349610667, 2.1864471448, -0.1535415103 ], [ -0.776955971, 1.7818654108, -1.0875682454 ], [ -0.6911826212, 1.7699040395, 1.2534670871 ], [ -1.8622041773, 0.9189545051, 1.8332963788 ], [ -0.8198116828, -0.1260670712, 2.339026828 ], [ -0.1979017226, 1.2715166787, 2.6462662776 ], [ -1.6084272053, 1.6820407229, 3.1693420099 ], [ -0.8958646538, 2.8443725623, 1.2065373569 ], [ -2.8223566621, 0.7270622962, 1.3544901663 ], [ -1.1255228046, -0.7034034719, 3.215249441 ], [ -0.327327105, -0.7544220641, 1.6033189657 ], [ 0.7659097818, 1.4871946414, 3.1072659837 ], [ -1.8421886174, 2.7498644924, 3.1848094313 ], [ -1.9461397553, 1.1798946078, 4.0784697816 ] ]
[ -0.072348, 0.249922, -0.081627, -0.081626, -0.114489, -0.062818, -0.228349, -0.062814, -0.223094, 0.097065, 0.085776, 0.093413, 0.119619, 0.085776, 0.096022, 0.099572 ]
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FC(F)(F)C1C2CC1C2
InChI=1S/C6H7F3/c7-6(8,9)5-3-1-4(5)2-3/h3-5H,1-2H2
3.22136
1.20975
1.18581
2.2018
61.71
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0.0977
0.415
1,073.1103
0.122316
-532.206334
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27.941
FC(F)(F)C1C2CC1C2
2.2047
0.47854
0.142793
3.589709
3
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3
0
0
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10
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14
[ "F", "C", "F", "F", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H" ]
[ [ -0.9141519369, 1.3084728389, -1.1863539773 ], [ -0.0813098372, 1.4002253281, -0.1360615934 ], [ 0.6508377001, 0.2750775512, -0.1183440237 ], [ 0.7657101831, 2.4142825321, -0.379792668 ], [ -0.8731473567, 1.6840070038, 1.1240584411 ], [ -1.7153179038, 0.636628347, 1.9050043873 ], [ -0.439273561, 0.0089884954, 2.5170680881 ], [ -0.3249363249, 1.5519365683, 2.5725590846 ], [ -1.7336659834, 1.5985388646, 3.0335354489 ], [ -1.4135583927, 2.6190226726, 0.9675923537 ], [ -2.6593514788, 0.1745329379, 1.6191849524 ], [ -0.6008558889, -0.4550789563, 3.4899106732 ], [ 0.2370971183, -0.5510783134, 1.876254326 ], [ 0.3963580629, 2.1861510699, 3.0863008371 ] ]
[ -0.075411, 0.249136, -0.071689, -0.075411, -0.123538, 0.025391, -0.234065, 0.02539, -0.304564, 0.121047, 0.11138, 0.116087, 0.124867, 0.11138 ]
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FC(F)(F)C1C2CC1O2
InChI=1S/C5H5F3O/c6-5(7,8)4-2-1-3(4)9-2/h2-4H,1H2
3.30226
1.19502
1.16855
0.8922
54.32
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0.0771
0.3338
1,042.6401
0.097494
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26.989
FC(F)(F)C1C2CC1O2
1.336
0.49036
0.433046
4.544783
3
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3
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10
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15
[ "F", "C", "F", "F", "C", "C", "C", "N", "C", "H", "H", "H", "H", "H", "H" ]
[ [ -0.2887508392, 0.2651476301, -0.6249718255 ], [ 0.0359323645, 1.4272374264, -0.0355395801 ], [ 1.3469744289, 1.3934491024, 0.2269116679 ], [ -0.1734147376, 2.391575676, -0.9508996455 ], [ -0.7559890241, 1.7747594459, 1.2185683146 ], [ -2.1745536855, 1.2470117853, 1.5312586716 ], [ -1.4776432969, -0.0769633401, 1.9248480721 ], [ -0.5158921502, 0.9816879505, 2.5155855386 ], [ -1.8197692517, 1.6732507304, 2.9740500214 ], [ -0.5922675974, 2.8461905858, 1.3680418121 ], [ -3.0991188788, 1.4096514488, 0.9689787907 ], [ -1.9601633101, -0.6812675098, 2.6967027012 ], [ -1.0387632575, -0.7016141723, 1.152731979 ], [ -1.6997291768, 2.7378996164, 3.1907144926 ], [ -2.3122532475, 1.147344684, 3.7944841192 ] ]
[ -0.074984, 0.263726, -0.062747, -0.080282, -0.107042, -0.079276, -0.182904, -0.153384, -0.168803, 0.105524, 0.082179, 0.106116, 0.130697, 0.109036, 0.11214 ]
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FC(F)(F)C1C2CN1C2
InChI=1S/C5H6F3N/c6-5(7,8)4-3-1-9(4)2-3/h3-4H,1-2H2
3.28484
1.24132
1.22131
2.6904
58.31
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0.0655
0.3129
1,035.4814
0.110619
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27.171
FC(F)(F)C1C2CN1C2
0.8627
0.478337
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4.195923
3
0
3
0
0
0
0
0
10
0
0
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16
[ "F", "C", "F", "F", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.5683442287, 0.2037729761, -0.0453934892 ], [ -0.0222175234, 1.409675269, -0.0137722461 ], [ 0.9188784437, 2.3155651588, -0.3351066874 ], [ -0.9340249737, 1.4256414856, -1.002667375 ], [ -0.662561222, 1.7558567383, 1.3022195768 ], [ -1.451266817, 0.8484043187, 2.2026964702 ], [ -0.8443606534, -0.5560338472, 2.3418172099 ], [ 0.4967230362, 0.0849036768, 2.826455243 ], [ -0.130727255, 1.4795031934, 2.6796282303 ], [ -1.1056926361, 2.7455232911, 1.2195503819 ], [ -2.4680932878, 1.1121367514, 2.4685929219 ], [ -1.3317286222, -1.12376317, 3.1368607134 ], [ -0.81132436, -1.1709884194, 1.4413798196 ], [ 0.7027843986, -0.1510477452, 3.8723095657 ], [ 1.3926377296, -0.1179332145, 2.2380629329 ], [ 0.022207674, 2.3023050471, 3.367961262 ] ]
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FC(F)(F)C1C2CCC12
InChI=1S/C6H7F3/c7-6(8,9)5-3-1-2-4(3)5/h3-5H,1-2H2
3.02982
1.26236
1.26073
2.3635
60.95
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0.079
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0.121892
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28.871
FC(F)(F)C1C2CCC21
2.2047
0.47854
0.428686
3.589843
2
1
1
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0
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10
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FC(F)(F)C1C2COC12
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FC(F)(F)C1CC(=N)O1
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FC(F)(F)C1CC(=O)C1
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FC(F)(F)C1CC(=O)O1
InChI=1S/C4H3F3O2/c5-4(6,7)2-1-3(8)9-2/h2H,1H2
3.62176
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CC1(C)CC1C(F)(F)F
InChI=1S/C6H9F3/c1-5(2)3-4(5)6(7,8)9/h4H,3H2,1-2H3
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CC1(O)CC1C(F)(F)F
InChI=1S/C5H7F3O/c1-4(9)2-3(4)5(6,7)8/h3,9H,2H2,1H3
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CC1(C)NC1C(F)(F)F
InChI=1S/C5H8F3N/c1-4(2)3(9-4)5(6,7)8/h3,9H,1-2H3
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CC1(C)OC1C(F)(F)F
InChI=1S/C5H7F3O/c1-4(2)3(9-4)5(6,7)8/h3H,1-2H3
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CC1(C)OC1C(F)(F)F
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FC(F)(F)C1CC1C#C
InChI=1S/C6H5F3/c1-2-4-3-5(4)6(7,8)9/h1,4-5H,3H2
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FC(F)(F)C1CC1C#N
InChI=1S/C5H4F3N/c6-5(7,8)4-1-3(4)2-9/h3-4H,1H2
2.69098
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FC(F)(F)C1NC1C#C
InChI=1S/C5H4F3N/c1-2-3-4(9-3)5(6,7)8/h1,3-4,9H
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FC(F)(F)C1NC1C#N
InChI=1S/C4H3F3N2/c5-4(6,7)3-2(1-8)9-3/h2-3,9H
2.77757
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FC(F)(F)C1OC1C#C
InChI=1S/C5H3F3O/c1-2-3-4(9-3)5(6,7)8/h1,3-4H
2.78702
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29.014
C#CC1OC1C(F)(F)F
0.9493
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FC(F)(F)C1OC1C#N
InChI=1S/C4H2F3NO/c5-4(6,7)3-2(1-8)9-3/h2-3H
2.82439
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27.017
N#CC1OC1C(F)(F)F
0.83968
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4.417114
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FC(F)(F)C1CC1C=O
InChI=1S/C5H5F3O/c6-5(7,8)4-1-3(4)2-9/h2-4H,1H2
2.85527
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O=CC1CC1C(F)(F)F
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FC(F)(F)C1CN1C=O
InChI=1S/C4H4F3NO/c5-4(6,7)3-1-8(3)2-9/h2-3H,1H2
3.03566
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28.299
O=CN1CC1C(F)(F)F
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FC(F)(F)C1CC=CC1
InChI=1S/C6H7F3/c7-6(8,9)5-3-1-2-4-5/h1-2,5H,3-4H2
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FC(F)(F)C1CC=CC1
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FC(F)(F)C1CN=CN1
InChI=1S/C4H5F3N2/c5-4(6,7)3-1-8-2-9-3/h2-3H,1H2,(H,8,9)
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FC(F)(F)C1CN=CN1
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FC(F)(F)C1CN=CO1
InChI=1S/C4H4F3NO/c5-4(6,7)3-1-8-2-9-3/h2-3H,1H2
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FC(F)(F)C1CN=CO1
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FC(F)(F)C1CCC1=O
InChI=1S/C5H5F3O/c6-5(7,8)3-1-2-4(3)9/h3H,1-2H2
2.63512
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O=C1CCC1C(F)(F)F
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FC(F)(F)C1CNC1=O
InChI=1S/C4H4F3NO/c5-4(6,7)2-1-8-3(2)9/h2H,1H2,(H,8,9)
2.70565
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O=C1NCC1C(F)(F)F
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FC(F)(F)C1COC1=N
InChI=1S/C4H4F3NO/c5-4(6,7)2-1-9-3(2)8/h2,8H,1H2
2.74339
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N=C1OCC1C(F)(F)F
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FC(F)(F)C1COC1=O
InChI=1S/C4H3F3O2/c5-4(6,7)2-1-9-3(2)8/h2H,1H2
2.7779
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O=C1OCC1C(F)(F)F
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