Datasets:
yairschiff
/
qm9

Dataset card Data Studio Files
xet
Community
1
num_atoms
int64
3
29
atomic_symbols
listlengths
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29
pos
listlengths
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29
charges
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harmonic_oscillator_frequencies
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smiles
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inchi
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cv
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canonical_smiles
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CC(C)(O)C#N
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CC(C)(C)C=O
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CC(C)(O)C=O
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CC(C)(C)CO
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CC(C)(O)CO
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CCC(C)(C)C
InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3
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CC(C)OC=O
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CC(O)CC=O
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CN(C)CC=O
InChI=1S/C4H9NO/c1-5(2)3-4-6/h4H,3H2,1-2H3
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CC(=O)CCO
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
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CC(=O)CCO
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CCCC(C)=O
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
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CCCC(C)=O
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CCCC(N)=O
InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)
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CCCC(N)=O
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CCNC(C)=O
InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)
7.47672
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CCNC(C)=O
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CCNC(N)=O
InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)
8.47929
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CCNC(N)=O
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CCOC(C)=O
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
8.4155
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0.0196
0.285
719.0142
0.117704
-307.614861
-307.607387
-307.606443
-307.647075
24.457
CCOC(C)=O
0.5694
0.437851
0.422642
1.7563
0
0
0
0
0
0
0
0
4
1
0
0
13
[ "C", "C", "O", "C", "N", "O", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.1078360614, 1.4951901175, 0.0100100195 ], [ -0.0134299717, -0.0186957086, 0.0014267759 ], [ -1.3543798154, -0.5364449398, 0.0423098176 ], [ -1.447563919, -1.8882391359, 0.0437665138 ], [ -2.7601732578, -2.263434363, 0.1404482356 ], [ -0.5066008879, -2.6456127743, -0.0013264847 ], [ 0.8957601311, 1.9296390023, -0.0204555336 ], [ -0.6663529282, 1.857240439, -0.857978118 ], [ -0.6100313074, 1.8502978158, 0.9143997355 ], [ 0.4873263288, -0.3910618814, -0.8978816079 ], [ 0.5426470426, -0.3973400605, 0.864800766 ], [ -3.472025824, -1.5814362298, -0.059485891 ], [ -2.9589576897, -3.2261182614, -0.0707834488 ] ]
[ -0.391422, -0.030305, -0.259115, 0.493873, -0.562113, -0.398662, 0.122248, 0.126349, 0.128288, 0.119794, 0.121299, 0.262528, 0.267238 ]
[ 46.8315, 136.424, 198.7615, 258.6961, 356.1587, 372.3631, 466.0593, 518.2383, 665.8146, 783.5309, 809.025, 861.5691, 994.292, 1098.1259, 1109.073, 1145.4667, 1185.6928, 1291.0831, 1343.5861, 1405.9194, 1430.3709, 1485.6695, 1497.8388, 1524.5739, 1612.2563, 1833.4487, 3044.8931, 3050.0789, 3087.1506, 3119.6695, 3123.9115, 3612.9277, 3742.2344 ]
CCOC(N)=O
InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)
8.98436
2.12697
1.75865
2.4228
46.82
-0.2644
0.0591
0.3235
686.248
0.107556
-323.6788
-323.671741
-323.670797
-323.710041
24.01
CCOC(N)=O
0.1016
0.495019
0.065804
2.171343
0
0
0
0
0
0
0
0
4
1
0
0
13
[ "C", "N", "H", "H", "C", "C", "O", "O", "H", "H", "H", "H", "H" ]
[ [ 0.1994637688, 1.278212197, 0.2150159989 ], [ -0.5009626143, 0.164259677, -0.4271367797 ], [ 0.0232857774, -1.4421362965, 0.5063497851 ], [ -1.4072743521, 0.4676160483, -0.7607247737 ], [ 0.2571542725, -0.4727783999, -1.5024376466 ], [ 1.14470875, -1.606521817, -0.9606747315 ], [ 0.7764516713, -2.0228346227, 0.2603041701 ], [ 2.053677253, -2.088118747, -1.5786751224 ], [ 1.1119386508, 0.9058730257, 0.6914873323 ], [ 0.485207917, 2.0760861876, -0.4877805883 ], [ -0.4352316357, 1.707610215, 0.9944109076 ], [ -0.4387216726, -0.9326577303, -2.2122764903 ], [ 0.8946826439, 0.2160109227, -2.0728530115 ] ]
[ -0.326688, -0.30453, 0.303517, 0.238038, -0.306639, 0.42294, -0.36154, -0.329866, 0.145547, 0.117724, 0.131459, 0.140696, 0.129341 ]
[ 90.4069, 126.9708, 209.3441, 323.1609, 371.8998, 511.6857, 563.4297, 648.2484, 765.8985, 855.7625, 877.7973, 937.6915, 1007.6596, 1129.2399, 1149.4458, 1173.6838, 1219.0662, 1286.9456, 1349.6567, 1411.8936, 1456.9964, 1472.7146, 1476.8225, 1497.5146, 1516.211, 1881.0824, 2987.2391, 3022.3523, 3078.3587, 3082.827, 3120.2923, 3483.06, 3554.0396 ]
C[NH2+]CC([O-])=O
InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
7.07591
2.3079
2.07473
5.2128
46.17
-0.2494
0.0196
0.2691
624.3195
0.108531
-323.654114
-323.64761
-323.646666
-323.684532
22.427
C[NH2+]CC(=O)[O-]
-3.0705
0.39003
-0.25985
6.069571
0
0
0
0
0
0
0
0
4
1
0
0
14
[ "C", "O", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0174701173, 1.3956405995, 0.052678548 ], [ -0.0434294319, -0.0115619514, 0.0024190213 ], [ 0.6424947474, -0.6041443545, 1.0606698235 ], [ 0.5953246216, -2.1266220697, 0.946010035 ], [ 1.2343059955, -2.8726621294, 2.1060953502 ], [ 0.08672355, -2.6876949797, 0.009546777 ], [ 1.0107817252, 1.7884049497, 0.0049699528 ], [ -0.5757478493, 1.7598593594, -0.8125269762 ], [ -0.489452755, 1.782269593, 0.9700953197 ], [ 1.7058547525, -0.2972966891, 1.0858899885 ], [ 0.222278651, -0.3124348393, 2.0419024443 ], [ 0.6242131954, -2.7506978753, 3.008841311 ], [ 1.3023801448, -3.9335078749, 1.8631112599 ], [ 2.2297775, -2.4775867583, 2.335473525 ] ]
[ -0.225944, -0.208072, -0.149712, 0.360029, -0.483087, -0.268196, 0.104646, 0.134908, 0.10431, 0.103951, 0.101361, 0.14383, 0.147799, 0.134177 ]
[ 39.4753, 90.9403, 107.4007, 180.4978, 237.5684, 357.9688, 397.803, 481.092, 598.7132, 836.6947, 866.9175, 933.0651, 1039.4212, 1095.3754, 1171.3695, 1183.8993, 1186.2031, 1243.8473, 1261.1162, 1381.3645, 1406.4466, 1462.3442, 1469.4792, 1476.7011, 1486.9274, 1491.9966, 1516.3726, 1837.3127, 2925.6731, 2944.0476, 2969.2287, 3012.7401, 3036.861, 3097.6712, 3120.5915, 3153.7975 ]
COCC(C)=O
InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3
8.89923
1.94768
1.64777
3.6117
51.17
-0.2449
-0.0102
0.2347
743.2534
0.116412
-307.571921
-307.564235
-307.563291
-307.604498
24.783
COCC(C)=O
0.2218
0.482393
-0.272095
2.274811
0
0
0
0
0
0
0
0
4
1
0
0
13
[ "C", "O", "C", "C", "N", "O", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0555881245, 1.3857958948, 0.0738822553 ], [ -0.0126668948, -0.0201004258, 0.1301905374 ], [ -1.2602039309, -0.6072727505, -0.0821606737 ], [ -1.0981375495, -2.1318713966, -0.1257171955 ], [ -2.2748264053, -2.8068840509, 0.0682106926 ], [ -0.0509209182, -2.6838718663, -0.3714046056 ], [ 0.9619716292, 1.7462400126, 0.2396239537 ], [ -0.4067360572, 1.7445473103, -0.9068486153 ], [ -0.7142229757, 1.8093853913, 0.8493245852 ], [ -1.9814645988, -0.321398255, 0.7053511442 ], [ -1.7006887888, -0.287110208, -1.0440734036 ], [ -3.0789572574, -2.3607960958, 0.475156592 ], [ -2.2279199982, -3.8126120302, 0.1030276434 ] ]
[ -0.224564, -0.204869, -0.151793, 0.372536, -0.524009, -0.327062, 0.134812, 0.105501, 0.101923, 0.08634, 0.112712, 0.255888, 0.262587 ]
[ 36.3826, 89.3295, 191.3528, 235.1916, 248.1658, 366.3548, 429.8893, 499.965, 606.6123, 667.5145, 858.6047, 1013.9462, 1026.8055, 1096.3847, 1177.0534, 1183.5982, 1236.92, 1260.5144, 1302.9187, 1428.9645, 1474.0031, 1486.1027, 1493.8894, 1519.6262, 1618.5611, 1828.4403, 2932.3663, 2956.5975, 2967.5741, 3010.31, 3120.5356, 3595.241, 3726.8686 ]
COCC(N)=O
InChI=1S/C3H7NO2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)
9.29932
1.99725
1.69178
4.2922
47.53
-0.2464
0.0274
0.2738
706.1403
0.10636
-323.641347
-323.63393
-323.632986
-323.673408
24.375
COCC(N)=O
-0.8819
0.477201
-1.062805
2.220155
0
0
0
0
0
0
0
0
4
1
0
0
13
[ "N", "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0814565532, 1.3226471749, -0.072854988 ], [ 0.0638412886, -0.0316918308, 0.0329434722 ], [ 1.1553824761, -0.5634424322, 0.1106516023 ], [ -1.2447446452, -0.8130405607, 0.0359331536 ], [ -1.0140346071, -2.3160908716, -0.0212035569 ], [ -2.2922825756, -2.9358334184, 0.0146725414 ], [ 0.743375351, 1.8955208094, -0.0027059243 ], [ -0.982030006, 1.7678212485, -0.0537382349 ], [ -1.8108192169, -0.5677577646, 0.9435128057 ], [ -1.8702574351, -0.5011055721, -0.8088475205 ], [ -0.4638693284, -2.5703415265, -0.9382325185 ], [ -0.3856099468, -2.621568831, 0.8258234784 ], [ -2.1599065215, -3.887793455, -0.0063180706 ] ]
[ -0.523169, 0.408489, -0.358863, -0.297885, -0.068037, -0.427866, 0.25975, 0.257832, 0.129463, 0.124357, 0.101621, 0.107421, 0.286887 ]
[ 19.1302, 98.0134, 140.0665, 184.1213, 269.6818, 366.9631, 437.6516, 507.1806, 617.1639, 640.0427, 814.188, 863.3027, 1034.5562, 1064.8266, 1083.0823, 1098.9116, 1208.1035, 1233.7386, 1286.8724, 1306.0597, 1392.6984, 1457.4976, 1474.9615, 1523.4588, 1617.4315, 1793.5709, 3001.116, 3033.117, 3034.3014, 3074.7103, 3602.5111, 3738.9822, 3833.6374 ]
NC(=O)CCO
InChI=1S/C3H7NO2/c4-3(6)1-2-5/h5H,1-2H2,(H2,4,6)
9.17009
1.86544
1.58189
2.1536
46.39
-0.2471
0.0327
0.2798
722.9054
0.106736
-323.657279
-323.649644
-323.6487
-323.69021
25.021
NC(=O)CCO
-1.1459
0.448572
0.414779
2.353872
0
0
0
0
0
0
0
0
4
1
0
0
13
[ "N", "H", "H", "H", "C", "C", "C", "O", "O", "H", "H", "H", "H" ]
[ [ -0.1154594636, 0.9594606304, -0.0418313489 ], [ -0.3257014144, -0.0359798464, 0.0587509999 ], [ 0.8898694341, 1.0428378366, -0.2037360955 ], [ -0.6152111659, 1.3176122495, -0.8617376193 ], [ -0.5130594595, 1.6754972886, 1.2847420453 ], [ 0.1633028003, 1.0759096615, 2.4754813508 ], [ -0.8294842703, 1.3117762516, 3.7677550055 ], [ -2.0293185494, 1.3417178417, 3.437502693 ], [ -0.2294997621, 1.3877019507, 4.8339189894 ], [ -0.2837360253, 2.7293622845, 1.1145665096 ], [ -1.5918941197, 1.527684564, 1.4115850922 ], [ 0.2264012804, -0.0172612198, 2.3831653584 ], [ 1.1595647852, 1.4748597771, 2.6739338795 ] ]
[ -0.416518, 0.324403, 0.319127, 0.313023, -0.179898, -0.362148, 0.378906, -0.464712, -0.435135, 0.144173, 0.18265, 0.091372, 0.104757 ]
[ 50.3535, 82.7455, 195.5306, 251.4004, 315.183, 427.0672, 584.9715, 647.5721, 713.5009, 766.9517, 794.9767, 875.9251, 934.7275, 1016.5146, 1102.4288, 1173.8304, 1220.2638, 1246.4712, 1317.5082, 1369.1953, 1426.5832, 1467.8626, 1492.258, 1635.8458, 1655.8076, 1836.3709, 3016.5939, 3050.0361, 3113.4677, 3137.9545, 3377.5469, 3488.012, 3512.5893 ]
[NH3+]CCC([O-])=O
InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
8.91475
1.86414
1.62849
14.8809
54.51
-0.167
-0.0333
0.1338
714.9069
0.107753
-323.582949
-323.575941
-323.574996
-323.614532
23.572
[NH3+]CCC(=O)[O-]
-2.6317
0.401798
-0.244621
5.547506
0
0
0
0
0
0
0
0
4
1
0
0
18
[ "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0578834649, 1.5245636763, -0.0054110246 ], [ 0.0067563903, -0.0081134095, 0.0443585073 ], [ 0.8400582757, -0.4722770071, 1.2487656481 ], [ -1.4123468638, -0.6010977899, 0.0423970995 ], [ -1.4749068893, -2.1171812439, -0.099979967 ], [ -2.8441696673, -2.4812857503, -0.2146996999 ], [ 0.9447056373, 1.9630050927, -0.0476507561 ], [ -0.6151062697, 1.8722566404, -0.8815285015 ], [ -0.5571968695, 1.9238167563, 0.885553148 ], [ 0.5149469548, -0.350735159, -0.8692819411 ], [ 1.8336177829, -0.0118009156, 1.2370060802 ], [ 0.3546923902, -0.188050259, 2.1904354731 ], [ 0.9816065163, -1.5571232199, 1.2619847275 ], [ -1.9376107883, -0.3122247705, 0.9623744022 ], [ -1.9853342299, -0.1711221404, -0.7881360468 ], [ -0.905247257, -2.4289371911, -0.9918861592 ], [ -1.0115707694, -2.6075349614, 0.7696309751 ], [ -2.8959572382, -3.4400247481, -0.2656219846 ] ]
[ -0.385736, 0.038624, -0.381001, -0.149929, -0.08247, -0.421762, 0.107347, 0.11051, 0.112251, 0.069801, 0.109472, 0.112348, 0.111483, 0.09823, 0.100981, 0.080733, 0.085354, 0.283765 ]
[ 81.6645, 111.8085, 186.5936, 228.4781, 252.3017, 268.633, 325.638, 382.4273, 438.5063, 467.7735, 794.5087, 832.8355, 926.6594, 945.1844, 963.9604, 994.704, 1031.9909, 1066.7047, 1138.6096, 1188.2393, 1195.2121, 1242.8813, 1252.5487, 1316.9288, 1321.9838, 1365.686, 1379.1411, 1400.1596, 1421.377, 1461.72, 1483.5489, 1490.0885, 1498.3295, 1505.8145, 1510.9642, 1529.056, 2956.2491, 2992.4291, 2993.6749, 3021.7049, 3024.0068, 3029.7358, 3066.2991, 3087.7278, 3094.0279, 3099.4108, 3103.9077, 3829.0629 ]
CC(C)CCO
InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
6.8197
1.72205
1.47522
1.3839
60.25
-0.2613
0.0807
0.342
850.8528
0.164714
-272.837559
-272.829406
-272.828462
-272.869568
28.734
CC(C)CCO
1.0248
0.534089
1.025372
2.157192
0
0
0
0
0
0
0
0
5
0
0
0
16
[ "C", "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0226848135, 1.5433836751, 0.0472158079 ], [ -0.0123311042, 0.0148028493, 0.0311230063 ], [ 0.7311344289, -0.5070404461, 1.1339065405 ], [ -1.4256747379, -0.5748152527, -0.0238316816 ], [ -1.4364513705, -2.0955462993, -0.1056188396 ], [ -2.7923755079, -2.5207993194, -0.1214657391 ], [ 0.9987141287, 1.9286345818, 0.1077912106 ], [ -0.4960448649, 1.947572001, -0.85334269 ], [ -0.5826633292, 1.9180192031, 0.9134416357 ], [ 0.5480856309, -0.3258938822, -0.849327053 ], [ 0.3050553978, -0.196570812, 1.9410543949 ], [ -1.9881580602, -0.2647643236, 0.868103377 ], [ -1.9634781285, -0.166495355, -0.8878549109 ], [ -0.9067263378, -2.4194573023, -1.0171018491 ], [ -0.8901649266, -2.5103090276, 0.7527063706 ], [ -2.8029259551, -3.48219173, -0.1227744402 ] ]
[ -0.399907, 0.133801, -0.429938, -0.176654, -0.072986, -0.424818, 0.123035, 0.117145, 0.106651, 0.087908, 0.275608, 0.092635, 0.103938, 0.081543, 0.097493, 0.284547 ]
[ 89.6941, 119.04, 178.9926, 244.7878, 266.8876, 294.4931, 340.8041, 389.4924, 479.5418, 505.8242, 800.229, 854.2874, 935.7574, 977.2233, 1020.4783, 1062.7216, 1089.1278, 1117.657, 1158.9762, 1211.9012, 1245.6658, 1296.7933, 1317.3009, 1335.4178, 1382.9093, 1404.0557, 1420.6176, 1460.2543, 1482.6472, 1493.8338, 1496.5257, 1531.7391, 2963.1616, 3013.4574, 3021.1534, 3023.4773, 3032.4227, 3068.9324, 3095.356, 3119.0928, 3793.0567, 3830.1048 ]
CC(O)CCO
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
7.4215
1.74761
1.51679
0.18
53.18
-0.2583
0.0719
0.3302
802.5075
0.141169
-308.764658
-308.756772
-308.755828
-308.796363
27.553
CC(O)CCO
-0.2504
0.490543
1.644037
2.930855
0
0
0
0
0
0
0
0
5
0
0
0
20
[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CCCC(C)C
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CCCC(C)O
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CCOC(C)C
InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3
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COCC(C)C
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COCC(C)O
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CC(=O)C(N)=N
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[ 129.6039, 258.4724, 357.2422, 386.3741, 469.3487, 538.4287, 582.5047, 589.1278, 778.4489, 797.1801, 805.3934, 839.0381, 1058.4931, 1115.8695, 1303.0426, 1410.1304, 1482.5841, 1589.2179, 1759.5138, 1848.3017, 3413.1659, 3438.7708, 3660.3493, 3662.7486 ]
NC(=[NH2+])C([O-])=O
InChI=1S/C2H4N2O2/c3-1(4)2(5)6/h(H3,3,4)(H,5,6)
5.47512
3.91202
2.28171
8.5052
41.06
-0.2349
-0.0376
0.1973
506.6426
0.073524
-338.530072
-338.524237
-338.523292
-338.559249
20.891
NC(=[NH2+])C(=O)[O-]
-4.1474
0.232406
-0.309151
5.014215
0
0
0
0
0
0
0
0
3
2
0
0
10
[ "N", "C", "O", "C", "N", "O", "H", "H", "H", "H" ]
[ [ -0.0445622032, 1.2902481998, 0.0088606139 ], [ 0.0573476386, -0.0513491974, 0.0006917416 ], [ 1.0864868443, -0.7042315334, -0.012590863 ], [ -1.3371538247, -0.7215771707, 0.0099716203 ], [ -1.2352349359, -2.0631798254, 0.0028112553 ], [ -2.3662900985, -0.0686953673, 0.0235163538 ], [ 0.7794981069, 1.8658783839, 0.0044531232 ], [ -0.9695388773, 1.6916240141, 0.01990427 ], [ -0.3102527021, -2.464559003, -0.0076313499 ], [ -2.059285178, -2.6388151106, 0.0082981949 ] ]
[ -0.514753, 0.335636, -0.374999, 0.335635, -0.514753, -0.374999, 0.270214, 0.283903, 0.283903, 0.270214 ]
[ 98.9051, 278.9554, 331.3256, 345.7277, 398.4569, 488.1261, 531.7257, 573.6214, 671.0755, 687.3196, 766.9217, 840.8225, 1093.9914, 1103.3502, 1308.9496, 1410.0329, 1586.2341, 1587.3036, 1794.6198, 1819.3479, 3589.797, 3590.0988, 3737.064, 3737.6789 ]
NC(=O)C(N)=O
InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)
5.64251
3.73654
2.24793
0.0024
39.85
-0.2422
-0.0321
0.21
513.8164
0.073748
-338.559964
-338.553802
-338.552858
-338.589499
21.839
NC(=O)C(N)=O
-2.043
0.333978
-0.172455
2.184934
0
0
0
0
0
0
0
0
3
2
0
0
16
[ "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0125817244, 1.4824506954, 0.058895614 ], [ -0.0241213126, -0.0589260215, -0.0184718347 ], [ -1.4615207853, -0.5851420506, 0.0202063293 ], [ 0.6922650519, -0.4938494216, -1.3017141647 ], [ 2.1917164913, -0.7136878296, -1.2020422528 ], [ 0.0950170734, -0.6402224727, -2.3436747117 ], [ 1.0352271659, 1.8725648706, 0.0394441919 ], [ -0.5324301619, 1.9181412253, -0.7844984536 ], [ -0.45868753, 1.8265891983, 0.9844812772 ], [ 0.540002565, -0.4532292496, 0.8367271964 ], [ -2.008635304, -0.2533524815, -0.8656185842 ], [ -1.4849435677, -1.6790104651, 0.0326192942 ], [ -1.9815642778, -0.2224914192, 0.9121314357 ], [ 2.6814633802, 0.1114725762, -0.6744940121 ], [ 2.3843212376, -1.6206370038, -0.6156877896 ], [ 2.6221775395, -0.8325166106, -2.1971158055 ] ]
[ -0.387577, -0.059562, -0.383078, 0.394678, -0.480035, -0.309228, 0.115813, 0.134736, 0.120829, 0.075822, 0.138379, 0.11517, 0.106777, 0.134569, 0.142113, 0.140593 ]
[ 46.2091, 140.0306, 197.5378, 225.2764, 234.6214, 284.9297, 324.2737, 431.0625, 591.5776, 602.3557, 730.0266, 887.1421, 931.2693, 954.5006, 970.7895, 1005.1063, 1119.0653, 1126.8536, 1164.9173, 1207.9769, 1324.4821, 1366.4457, 1383.4017, 1396.2765, 1417.4434, 1462.4652, 1475.9292, 1485.5461, 1488.6611, 1502.1075, 1511.3331, 1810.9123, 3021.5744, 3033.9185, 3035.4288, 3042.907, 3094.6881, 3104.8251, 3108.7218, 3111.9289, 3128.4064, 3150.8465 ]
CC(C)C(C)=O
InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3
4.73706
2.78011
2.2501
2.5905
56.8
-0.2389
-0.0081
0.2308
650.5524
0.140412
-271.665153
-271.657306
-271.656362
-271.697004
27.077
CC(=O)C(C)C
1.2314
0.468771
0.251837
1.830707
0
0
0
0
0
0
0
0
4
1
0
0
15
[ "C", "C", "C", "C", "N", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.3327031388, 1.6233899716, -0.1853019356 ], [ 0.0520916725, 0.1427675437, -0.0382265026 ], [ -1.1808324113, -0.7288210807, 0.2457236849 ], [ 0.712610369, -0.3316870936, -1.3373863678 ], [ 2.0068850088, -0.7488151388, -1.223386191 ], [ 0.1207350573, -0.3338696943, -2.400527329 ], [ 0.5487156564, 2.2546363447, -0.3371233227 ], [ -0.9921229967, 1.7501384004, -1.0480899719 ], [ -0.8539361624, 1.9758879366, 0.7100121076 ], [ 0.7615625892, 0.0399120179, 0.7930531793 ], [ -1.86604356, -0.6874785422, -0.6051502737 ], [ -0.9044021387, -1.7756827265, 0.4070397369 ], [ -1.7055644984, -0.3737129243, 1.1379810712 ], [ 2.4996397362, -0.7487716032, -0.3487018557 ], [ 2.4830369469, -1.0658908411, -2.0523227898 ] ]
[ -0.377794, -0.067435, -0.377818, 0.41898, -0.524831, -0.378654, 0.113069, 0.142673, 0.109893, 0.06077, 0.142993, 0.113166, 0.109327, 0.256977, 0.258684 ]
[ 16.9788, 115.049, 214.0705, 238.7985, 239.5954, 287.8886, 323.1366, 473.5465, 596.7364, 612.2749, 752.7056, 777.6957, 913.3038, 931.278, 974.849, 1056.2819, 1119.3541, 1132.3987, 1196.2924, 1281.4644, 1335.6217, 1390.9016, 1398.6737, 1418.8605, 1484.5322, 1492.3875, 1499.6102, 1514.9667, 1614.7655, 1793.5082, 3017.1216, 3036.2145, 3039.6185, 3103.3937, 3106.046, 3122.2833, 3127.0072, 3602.1188, 3743.4241 ]
CC(C)C(N)=O
InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)
4.90809
2.61486
2.52356
3.4399
53.35
-0.2409
0.0371
0.278
617.1359
0.130071
-287.737498
-287.729645
-287.728701
-287.770224
26.737
CC(C)C(N)=O
0.1277
0.484933
-0.118561
1.961862
0
0
0
0
0
0
0
0
4
1
0
0
13
[ "C", "C", "N", "H", "H", "H", "C", "O", "O", "H", "H", "H", "H" ]
[ [ 0.1505504687, 1.4453807556, -0.3452865615 ], [ 0.041139386, -0.0249775259, 0.0601171664 ], [ 0.6596005024, -0.3777892253, 1.3517363206 ], [ -0.8740832256, -1.4725113146, 1.5304505129 ], [ 1.6531349863, -0.5500635645, 1.249092036 ], [ 0.5590577474, 0.3883402951, 2.0120432603 ], [ -1.4320296814, -0.4952527349, 0.0600417249 ], [ -2.2433749637, -0.1171179567, -0.7423447538 ], [ -1.7077842515, -1.3902214288, 1.0165469793 ], [ 1.196141123, 1.733286451, -0.488686701 ], [ -0.400210333, 1.6190806756, -1.2714130671 ], [ -0.2830675097, 2.0918313833, 0.4262500085 ], [ 0.5298382811, -0.6431896999, -0.7039087554 ] ]
[ -0.387537, -0.111749, -0.535524, 0.305406, 0.247352, 0.243631, 0.435239, -0.339674, -0.368685, 0.110377, 0.156405, 0.120835, 0.123923 ]
[ 74.0481, 221.7524, 273.0467, 292.4266, 351.211, 405.5918, 529.6839, 560.9321, 736.4878, 802.5886, 856.0766, 885.7118, 941.2096, 1018.5811, 1090.9023, 1147.5743, 1216.7758, 1234.5353, 1316.4758, 1392.1679, 1403.6001, 1428.9606, 1489.5013, 1497.8595, 1658.4752, 1867.982, 3034.1472, 3039.4856, 3105.0927, 3143.1848, 3474.5302, 3501.1698, 3586.252 ]
CC([NH3+])C([O-])=O
InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
4.85146
3.44622
2.14957
5.0933
45.76
-0.251
0.0174
0.2683
578.6969
0.108391
-323.665247
-323.658667
-323.657723
-323.695493
23.344
CC([NH3+])C(=O)[O-]
-2.6333
0.381491
-0.217639
5.315048
0
0
0
0
0
0
0
0
4
1
0
0
14
[ "C", "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1068924293, 1.4669781586, -0.2775523917 ], [ 0.0733258151, -0.0272096741, 0.075639127 ], [ 0.7015298341, -0.2514558406, 1.3079372301 ], [ -1.3544957401, -0.5807707178, 0.1142712538 ], [ -2.2160881311, -0.4572171969, -1.1209974691 ], [ -1.7524062754, -1.1061977036, 1.1332201149 ], [ 1.1407576864, 1.8172652945, -0.2314579865 ], [ -0.27682643, 1.6563532294, -1.2844355629 ], [ -0.4799355144, 2.0438748345, 0.4437761906 ], [ 0.5978132894, -0.5830489136, -0.723284602 ], [ 0.0420629103, -0.7205533615, 1.8454669765 ], [ -2.5922230335, 0.5690875622, -1.202795555 ], [ -1.6438186679, -0.664570151, -2.0301043946 ], [ -3.0666512821, -1.1358597101, -1.0458662912 ] ]
[ -0.401859, 0.062269, -0.4373, 0.370227, -0.480273, -0.319435, 0.139543, 0.113424, 0.127832, 0.087431, 0.291144, 0.155969, 0.140527, 0.1505 ]
[ 82.4967, 128.1192, 219.9232, 257.819, 318.8993, 391.6127, 436.0445, 465.2538, 577.4987, 641.0626, 746.5258, 924.7987, 961.145, 976.3926, 1063.2466, 1117.1743, 1160.3679, 1217.1096, 1284.5597, 1356.3733, 1388.0192, 1399.5417, 1435.1714, 1462.9524, 1476.3352, 1492.7387, 1500.1314, 1795.0649, 2937.9251, 3041.7154, 3044.0126, 3106.5262, 3118.4649, 3128.1908, 3153.064, 3668.5952 ]
CC(O)C(C)=O
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
4.86781
3.19439
2.14328
2.9304
49.94
-0.263
-0.0258
0.2371
606.3478
0.117268
-307.594137
-307.586914
-307.58597
-307.625022
25.252
CC(=O)C(C)O
-0.0438
0.487858
0.496917
2.613685
0
0
0
0
0
0
0
0
4
1
0
0
13
[ "C", "C", "O", "C", "N", "O", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0181989068, 1.6011234048, 0.0115456828 ], [ 0.0683570348, 0.0679624852, -0.0067420359 ], [ 0.8352889429, -0.3960393687, 1.0709591261 ], [ -1.3240759807, -0.5812869207, 0.0765951055 ], [ -2.162588199, -0.365472121, -0.9659466539 ], [ -1.6310023335, -1.2448641625, 1.0539658541 ], [ 0.9931195126, 2.0149573735, 0.0264519465 ], [ -0.5396982228, 1.9954349566, -0.8670517364 ], [ -0.5413976366, 1.9394967885, 0.9106867524 ], [ 0.5336459284, -0.2512898678, -0.9542550525 ], [ 0.2155454894, -0.9251985265, 1.602605567 ], [ -1.8713147985, 0.1278095167, -1.7913075621 ], [ -3.0709381203, -0.799681868, -0.9552034737 ] ]
[ -0.388472, 0.056481, -0.436369, 0.386121, -0.516482, -0.376867, 0.135539, 0.099132, 0.131175, 0.08274, 0.292348, 0.266186, 0.26847 ]
[ 57.6898, 186.8698, 228.6463, 255.9977, 328.107, 399.3529, 460.8155, 492.4688, 557.5838, 643.0045, 721.7068, 785.3175, 923.5393, 1040.9439, 1095.6606, 1105.3398, 1173.7907, 1269.4246, 1351.8471, 1366.2261, 1405.888, 1453.6475, 1492.3923, 1500.1803, 1620.0025, 1784.8542, 2964.8301, 3038.7293, 3111.7912, 3127.64, 3604.9119, 3644.4464, 3738.9637 ]
CC(O)C(N)=O
InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)
5.05033
3.24897
2.23698
4.1096
46.24
-0.26
0.0186
0.2786
574.3293
0.10692
-323.665987
-323.658861
-323.657917
-323.69684
24.979
CC(O)C(N)=O
-1.1475
0.425883
0.126518
2.558769
0
0
0
0
0
0
0
0
4
1
0
0
15
[ "C", "N", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1645739009, 1.2647824484, 0.2261954031 ], [ 0.0001190974, -0.1432554943, -0.0913320039 ], [ 0.1243813474, -1.0516497486, 1.02910771 ], [ -0.253491787, -0.5094461967, -1.3918994454 ], [ -0.4195322362, -1.9960047821, -1.6846028695 ], [ -0.3449619375, 0.3135757355, -2.28818044 ], [ 1.1580718882, 1.4522395818, 0.6538631396 ], [ 0.0486497557, 1.8373477793, -0.6920846391 ], [ -0.5869887471, 1.5872236018, 0.9584642453 ], [ -0.6264987945, -0.8261530092, 1.7989228959 ], [ -0.00943296, -2.0855743529, 0.71854718 ], [ 1.1145212023, -0.9607403682, 1.4967300944 ], [ -1.2582016253, -2.4322617204, -1.132879364 ], [ -0.6119563091, -2.090146096, -2.7525821899 ], [ 0.4799715448, -2.5671872286, -1.4341730464 ] ]
[ -0.339919, -0.071698, -0.333535, 0.405206, -0.498924, -0.37403, 0.11724, 0.16986, 0.117229, 0.124939, 0.138399, 0.124928, 0.13603, 0.148249, 0.136026 ]
[ 73.3163, 107.3889, 154.1311, 187.32, 239.5152, 321.4808, 399.4122, 462.9659, 591.2681, 591.7021, 731.3505, 966.3274, 1023.005, 1046.3924, 1081.4146, 1131.3376, 1180.48, 1199.1282, 1287.3305, 1379.9407, 1423.0231, 1434.6934, 1463.4886, 1475.4455, 1484.3652, 1495.808, 1503.534, 1504.8508, 1544.9348, 1759.409, 3000.4776, 3011.5757, 3039.5157, 3043.7953, 3054.5666, 3106.7969, 3161.2342, 3168.466, 3172.485 ]
CN(C)C(C)=O
InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3
4.91512
3.39317
2.0861
3.5335
54.99
-0.2342
0.0354
0.2696
622.3344
0.129864
-287.723848
-287.716142
-287.715198
-287.755519
25.808
CC(=O)N(C)C
0.0945
0.409907
-0.689472
1.982013
0
0
0
0
0
0
0
0
4
1
0
0
14
[ "C", "N", "C", "C", "N", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1515820541, 1.4229302365, 0.0233005449 ], [ -0.0310308504, -0.0160975395, 0.0023279801 ], [ -0.0451746857, -0.7052791571, 1.2760856546 ], [ -0.1301927623, -0.653896959, -1.2136820487 ], [ -0.1864339972, -2.0481377927, -1.1522026224 ], [ -0.2141217457, -0.0618699889, -2.2772080948 ], [ 1.1105685864, 1.6944841122, 0.4848538532 ], [ 0.1304370622, 1.7815162514, -1.0044223358 ], [ -0.6507978973, 1.9090585584, 0.592758027 ], [ -0.6493142381, -1.6128557013, 1.2148170206 ], [ 0.9623572796, -0.9697334095, 1.6337076701 ], [ -0.5008623164, -0.056685247, 2.0313218244 ], [ 0.3881039207, -2.513581509, -0.4659440499 ], [ -0.1001875897, -2.4441183045, -2.0766454533 ] ]
[ -0.338442, -0.086632, -0.346295, 0.442914, -0.566906, -0.405944, 0.113633, 0.17091, 0.116995, 0.145299, 0.115792, 0.131982, 0.248419, 0.258277 ]
[ 97.1622, 136.2568, 150.3782, 192.3439, 320.0489, 392.277, 441.9187, 512.7124, 584.2613, 606.3334, 769.2851, 781.9162, 1030.5315, 1088.3649, 1104.389, 1135.2701, 1176.3459, 1273.9189, 1300.3886, 1426.6599, 1433.2981, 1478.6302, 1498.3582, 1500.0096, 1509.6533, 1542.5785, 1626.6565, 1782.936, 2981.2909, 3006.358, 3050.6923, 3068.9409, 3122.3575, 3168.6508, 3573.7692, 3682.2884 ]
CN(C)C(N)=O
InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)
5.07057
3.5194
2.14443
3.6689
50.94
-0.2306
0.0604
0.2909
591.7927
0.119711
-303.785832
-303.778493
-303.777549
-303.816841
25.1
CN(C)C(N)=O
-0.3733
0.431033
-0.722704
2.051191
0
0
0
0
0
0
0
0
4
1
0
0
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49.2
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0.0616
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527.7516
0.118569
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23.305
CC1(O)COC1
-0.2324
0.442838
1.239537
2.739495
1
0
1
0
0
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[ "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CC1(C)CC1O
InChI=1S/C5H10O/c1-5(2)3-4(5)6/h4,6H,3H2,1-2H3
5.09266
2.97394
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CC1(C)CC1O
0.7772
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CC1(O)CC1O
InChI=1S/C4H8O2/c1-4(6)2-3(4)5/h3,5-6H,2H2,1H3
5.24096
3.07084
2.60289
1.9707
49.85
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CC1(O)CC1O
-0.498
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