Datasets:
yairschiff
/
qm9

Dataset card Data Studio Files
xet
 Community
1
num_atoms
int64
3
29
atomic_symbols
listlengths
3
29
pos
listlengths
3
29
charges
listlengths
3
29
harmonic_oscillator_frequencies
listlengths
3
150
smiles
stringlengths
1
28
inchi
stringlengths
17
86
A
float64
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620k
B
float64
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C
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mu
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29.6
alpha
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197
homo
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lumo
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gap
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r2
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zpve
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u0
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h
float64
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g
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cv
float64
6
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canonical_smiles
stringlengths
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logP
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3.76
qed
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0.12
0.67
np_score
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sa_score
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7.88
ring_count
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R3
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R4
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R7
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R8
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R9
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single_bond
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double_bond
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triple_bond
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aromatic_bond
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CC1=CNC=N1
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Cc1ccoc1
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NC1=CNC=N1
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NC1=COC=N1
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Nc1cocn1
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OC1=CNC=C1
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OC1=COC=N1
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CN1C=CC=C1
InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3
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Cn1cccc1
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CC(C)(O)C#N
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CC(C)(C)C=O
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CC(C)(C)CO
InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
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CC(C)(C)CO
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CC(C)(O)CO
InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3
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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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CCC(C)(C)O
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COC(C)(C)C
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CC#CC(N)=O
InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H3,(H2,5,6)
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CC#CC(C)C
InChI=1S/C6H10/c1-4-5-6(2)3/h6H,1-3H3
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CC#CC(C)O
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CC(O)CC#N
InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3
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CN(C)CC#N
InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
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CC(C)CC=O
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
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CC(C)NC=O
InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)
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CC(C)OC=O
InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3
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CC(O)CC=O
InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3
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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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CCCC(C)=O
InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3
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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)
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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)
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CCNC(N)=O
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14
[ "C", "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1734158726, 1.489397723, -0.0011879844 ], [ -0.0437914192, -0.0106731637, 0.051203062 ], [ 0.7443406762, -0.5278239766, 1.1416100347 ], [ 0.6718667208, -1.8609239535, 1.3377313869 ], [ 1.5380531881, -2.2763149682, 2.5033523611 ], [ ...
[ -0.391006, -0.037668, -0.238762, 0.428925, -0.477319, -0.351021, 0.128932, 0.122799, 0.128929, 0.121145, 0.121152, 0.147195, 0.148344, 0.148354 ]
[ 52.2221, 62.9957, 151.2035, 191.0823, 259.3012, 366.919, 423.9175, 607.3767, 637.7571, 807.6794, 860.8494, 947.9073, 1010.358, 1064.2105, 1076.5712, 1136.3187, 1183.5531, 1270.407, 1290.9629, 1386.4966, 1402.0722, 1424.0575, 1469.7727, 1476.2206, 1485.9051, 1496.532...
CCOC(C)=O
InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3
8.4155
2.08732
1.72634
1.9371
50.66
-0.2654
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 ], ...
[ -0.391422, -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...
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 ], [...
[ -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....
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 ], [ ...
[ -0.225944, -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, 1491.99...
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 ...
[ -0.224564, -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, 1828.44...
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 ], ...
[ -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, 1793.5...
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 ], ...
[ -0.416518, 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, 1836.370...
[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 ], ...
[ -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, ...
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 ],...
[ -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,...
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" ]
[ [ -0.0173517587, 1.604163378, 0.0776843933 ], [ 0.0137452668, 0.0760507483, -0.0218915226 ], [ -1.3871266182, -0.5470512585, -0.0319811134 ], [ -1.4247795598, -2.086225008, -0.0393961555 ], [ -2.8614315699, -2.5896020434, 0.1570580024 ], ...
[ -0.378043, -0.172908, -0.143121, 0.045082, -0.387628, -0.379805, 0.109131, 0.112651, 0.11217, 0.097463, 0.091851, 0.085366, 0.08607, 0.06806, 0.109833, 0.106849, 0.107458, 0.112758, 0.107896, 0.108866 ]
[ 80.1393, 113.9141, 179.2085, 226.1774, 247.4936, 256.2752, 317.9268, 377.3397, 439.224, 443.3827, 744.5146, 816.4804, 864.1517, 900.0187, 927.6744, 962.9052, 970.3747, 1025.837, 1049.6149, 1081.7732, 1167.6986, 1194.6092, 1205.7712, 1272.0358, 1303.2034, 1330.6708, ...
CCCC(C)C
InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3
6.59674
1.69478
1.45846
0.0898
67.45
-0.3042
0.0859
0.3901
906.7075
0.188151
-236.917664
-236.909314
-236.90837
-236.949789
29.991
CCCC(C)C
2.4425
0.48389
0.296206
1.893321
0
0
0
0
0
0
0
0
5
0
0
0
18
[ "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0218629765, 1.5685773647, -0.0091476343 ], [ 0.0012086018, 0.0381474926, -0.0033581998 ], [ -1.4140700403, -0.5455928383, 0.0456063845 ], [ -1.4485755331, -2.0779543315, -0.0219729936 ], [ -2.8662223512, -2.6365633289, 0.1059297296 ],...
[ -0.382094, -0.159141, -0.170542, 0.138447, -0.401396, -0.428268, 0.111403, 0.110293, 0.110659, 0.108657, 0.092239, 0.090719, 0.078362, 0.086064, 0.103958, 0.122402, 0.114387, 0.273852 ]
[ 91.0747, 115.8533, 173.4889, 243.3979, 251.5065, 288.8279, 331.3938, 373.235, 476.9194, 492.5505, 748.855, 833.8287, 871.1894, 897.9878, 956.0031, 1002.1694, 1044.2443, 1066.7185, 1101.7889, 1140.7717, 1176.2975, 1245.4052, 1291.6478, 1308.4952, 1344.6344, 1364.4654...
CCCC(C)O
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3
7.1604
1.71893
1.49915
1.3758
60.39
-0.2613
0.0739
0.3352
858.1408
0.164563
-272.84456
-272.836468
-272.835524
-272.876391
28.823
CCCC(C)O
1.1673
0.536832
1.066038
2.666984
0
0
0
0
0
0
0
0
5
0
0
0
18
[ "C", "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0701595169, 1.5073789591, 0.0074788581 ], [ -0.1114044528, 0.0014721073, -0.0983158575 ], [ 0.717366818, -0.4719942919, -1.1395233629 ], [ 0.7713465537, -1.8863285073, -1.2827274874 ], [ -0.5007135199, -2.4485410553, -1.9263915838 ], ...
[ -0.380408, -0.03492, -0.254759, 0.163745, -0.391444, -0.385652, 0.12386, 0.125229, 0.111093, 0.081154, 0.085502, 0.059714, 0.112307, 0.114622, 0.120398, 0.118658, 0.10941, 0.12149 ]
[ 54.5178, 107.0943, 192.1252, 206.0974, 241.0538, 261.115, 332.0162, 398.108, 473.1008, 484.8286, 813.8476, 823.7512, 888.2554, 924.5794, 941.2751, 983.1533, 1095.8189, 1131.8113, 1158.6167, 1176.8869, 1188.0033, 1207.1773, 1298.097, 1362.3572, 1369.1852, 1396.5352, ...
CCOC(C)C
InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3
6.73269
1.92812
1.63086
0.9735
61.19
-0.2458
0.0875
0.3333
814.3456
0.163926
-272.839582
-272.831387
-272.830442
-272.871875
28.558
CCOC(C)C
1.4313
0.495866
-0.708012
2.180906
0
0
0
0
0
0
0
0
5
0
0
0
18
[ "C", "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0131813351, 1.3895852324, -0.0049829201 ], [ 0.0085363759, -0.0156855384, -0.0192253617 ], [ -1.281644361, -0.5882139968, 0.0144102957 ], [ -1.159716023, -2.1108577257, -0.0287437717 ], [ -2.5383244151, -2.7589881031, 0.1460955943 ],...
[ -0.226593, -0.232919, -0.035333, 0.023034, -0.392534, -0.379359, 0.124699, 0.10157, 0.101076, 0.078334, 0.077587, 0.082104, 0.112461, 0.114199, 0.110396, 0.105128, 0.130245, 0.105907 ]
[ 88.1167, 112.6823, 183.9269, 212.8957, 235.5462, 248.796, 321.9983, 378.3699, 441.2397, 474.4645, 835.258, 921.1722, 930.8459, 956.5342, 977.0255, 1001.8617, 1141.9623, 1162.2324, 1176.0687, 1198.4238, 1200.6604, 1235.2003, 1276.4977, 1331.8736, 1372.5607, 1397.431,...
COCC(C)C
InChI=1S/C5H12O/c1-5(2)4-6-3/h5H,4H2,1-3H3
6.99745
1.88283
1.60043
0.9451
61.01
-0.2508
0.0876
0.3384
817.8428
0.16427
-272.83269
-272.824541
-272.823597
-272.864643
28.268
COCC(C)C
1.2888
0.493897
-0.121094
2.079478
0
0
0
0
0
0
0
0
5
0
0
0
16
[ "C", "O", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.185003523, 1.3352477269, -0.0458255458 ], [ -0.0645720301, -0.0673195544, -0.0233735414 ], [ 0.6972432964, -0.5865466025, -1.0984058129 ], [ 0.6235893236, -2.1110528567, -1.0059184809 ], [ 1.3242591858, -2.6569386732, 0.2416503308 ],...
[ -0.226124, -0.246383, -0.074919, 0.13402, -0.391508, -0.439826, 0.108228, 0.109058, 0.129022, 0.093041, 0.086373, 0.082565, 0.124817, 0.121517, 0.105508, 0.28461 ]
[ 86.3083, 124.1312, 195.9367, 232.2395, 247.7753, 334.5188, 387.3038, 413.7516, 448.5, 636.985, 825.7372, 929.1281, 935.7782, 986.3588, 1061.1731, 1119.8658, 1150.8473, 1166.4396, 1189.8757, 1221.1792, 1266.185, 1310.7952, 1366.9929, 1393.2241, 1410.8181, 1433.0258, ...
COCC(C)O
InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3
6.31223
2.13733
1.91565
2.2037
53.61
-0.2581
0.0777
0.3359
711.2834
0.141325
-308.759135
-308.751467
-308.750523
-308.790567
26.669
COCC(C)O
0.0136
0.517384
0.49882
2.775381
0
0
0
0
0
0
0
0
5
0
0
0
12
[ "C", "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ [ 0.2193550203, 1.4985660792, -0.0009575182 ], [ 0.2558611235, -0.0086057973, 0.0356071186 ], [ 0.3051878545, -0.666097977, 1.0491266531 ], [ 0.2267552053, -0.7245418359, -1.3388441108 ], [ 0.2631330476, -2.2317169247, -1.3022704361 ], ...
[ -0.47417, 0.290481, -0.270481, 0.290481, -0.474169, -0.270481, 0.156631, 0.156619, 0.140919, 0.156621, 0.140919, 0.15663 ]
[ 48.0994, 101.3594, 110.3982, 236.8753, 351.764, 359.3756, 523.366, 537.7229, 627.1307, 683.5126, 905.2035, 954.9883, 1009.6946, 1072.2474, 1131.8501, 1280.6519, 1381.324, 1387.6962, 1452.281, 1452.709, 1457.6979, 1462.523, 1805.9671, 1809.5198, 3049.9027, 3049.9399,...
CC(=O)C(C)=O
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
5.28135
3.3693
2.10993
0.0005
47.03
-0.2408
-0.0826
0.1582
581.337
0.092927
-306.406578
-306.399338
-306.398393
-306.43831
23.569
CC(=O)C(C)=O
0.1644
0.425942
0.106935
1.915776
0
0
0
0
0
0
0
0
3
2
0
0
12
[ "C", "C", "O", "C", "N", "N", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0843270772, 1.4736246812, 0.0098353112 ], [ 0.0549001641, -0.03188663, -0.0006041612 ], [ -0.0028565971, -0.7066578722, 1.0056591752 ], [ 0.092401244, -0.7232131686, -1.3606079816 ], [ 0.1841433142, -2.07963833, -1.2455296206 ], [ ...
[ -0.470486, 0.393103, -0.316233, 0.252713, -0.533555, -0.506324, 0.157006, 0.161268, 0.133094, 0.270516, 0.252909, 0.205989 ]
[ 74.7765, 117.718, 281.6327, 306.7684, 401.4798, 411.5999, 513.1645, 542.8664, 578.7417, 700.7643, 731.2007, 879.2318, 975.7805, 1049.8255, 1089.3244, 1139.4867, 1211.1246, 1381.9754, 1432.5759, 1453.5057, 1459.4925, 1598.7723, 1718.5669, 1796.1313, 3057.4878, 3122.7...
CC(=O)C(N)=N
InChI=1S/C3H6N2O/c1-2(6)3(4)5/h1H3,(H3,4,5)
5.34084
3.5511
2.16491
1.9354
48.43
-0.2483
-0.0515
0.1968
562.5203
0.09552
-302.580808
-302.574009
-302.573065
-302.611309
23.683
CC(=O)C(=N)N
-0.48863
0.333788
0.439267
2.762979
0
0
0
0
0
0
0
0
3
2
0
0
11
[ "C", "C", "O", "C", "N", "O", "H", "H", "H", "H", "H" ]
[ [ 0.0117679797, 1.4789204361, 0.0022605922 ], [ -0.0094290386, -0.0246291855, 0.0236161942 ], [ -0.100976425, -0.6961482186, 1.026511306 ], [ 0.096276274, -0.7105233648, -1.3613077256 ], [ 0.0705484001, -2.0575315582, -1.2656430635 ], [...
[ -0.471459, 0.31186, -0.299122, 0.309084, -0.514072, -0.347051, 0.161607, 0.161608, 0.13905, 0.279056, 0.269439 ]
[ 67.3365, 112.5755, 256.4997, 310.6127, 385.8731, 415.4131, 519.7561, 557.3604, 641.4402, 719.3878, 739.4034, 970.5428, 1034.1373, 1092.8312, 1189.3455, 1364.3079, 1391.254, 1450.3938, 1457.1208, 1587.3631, 1799.3968, 1813.2874, 3051.5483, 3112.3297, 3164.4744, 3597....
CC(=O)C(N)=O
InChI=1S/C3H5NO2/c1-2(5)3(4)6/h1H3,(H2,4,6)
5.43774
3.54714
2.17517
1.1652
43.45
-0.2416
-0.0632
0.1784
547.5835
0.083247
-322.482659
-322.475927
-322.474982
-322.513285
22.796
CC(=O)C(N)=O
-0.9393
0.41944
0.017812
2.096873
0
0
0
0
0
0
0
0
3
2
0
0
10
[ "N", "C", "N", "H", "H", "C", "O", "O", "H", "H" ]
[ [ -0.0056014586, 1.3643185157, 0.0079687075 ], [ 0.1096859342, 0.0601990904, 0.0008375486 ], [ 1.2012635937, -0.662504903, -0.0138587042 ], [ 0.9771018785, -1.6598268824, -0.0162714712 ], [ 2.1481836917, -0.3192554569, -0.0219277543 ], ...
[ -0.480302, 0.321464, -0.480298, 0.298615, 0.273811, 0.406487, -0.456089, -0.456111, 0.27381, 0.298613 ]
[ 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 ], ...
[ -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 ], ...
[ -0.387577, -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, 1462.46...
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 ], ...
[ -0.377794, -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,...
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 ], [ ...
[ -0.387537, -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, 1867.9...
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 ], ...
[ -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, 1492.738...
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 ], ...
[ -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, 1784.85...
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 ], ...
[ -0.339919, -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,...
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 ],...
[ -0.338442, -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, 1542.5...
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
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[ "C", "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
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CC(C)C(C)C
InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3
4.19798
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66.87
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CC(C)C(C)C
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CC(C)C(C)O
InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3
4.47958
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CC(C)C(C)O
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CC(O)C(C)O
InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3
4.73128
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CC(O)C(C)O
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CC1(C)CCC1
InChI=1S/C6H12/c1-6(2)4-3-5-6/h3-5H2,1-2H3
4.94405
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63.32
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CC1(C)CCC1
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CC1(C)CCO1
InChI=1S/C5H10O/c1-5(2)3-4-6-5/h3-4H2,1-2H3
5.10608
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CC1(C)CCO1
1.1853
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CC1(C)COC1
InChI=1S/C5H10O/c1-5(2)3-6-4-5/h3-4H2,1-2H3
5.16119
3.14248
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1.888
56.09
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CC1(C)COC1
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CC1(O)CCC1
InChI=1S/C5H10O/c1-5(6)3-2-4-5/h6H,2-4H2,1H3
5.17369
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CC1(O)CCC1
0.9213
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CC1(O)COC1
InChI=1S/C4H8O2/c1-4(5)2-6-3-4/h5H,2-3H2,1H3
5.46124
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2.486
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CC1(O)COC1
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CC1(C)CC1O
InChI=1S/C5H10O/c1-5(2)3-4(5)6/h4,6H,3H2,1-2H3
5.09266
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CC1(C)CC1O
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CC1(O)CC1O
InChI=1S/C4H8O2/c1-4(6)2-3(4)5/h3,5-6H,2H2,1H3
5.24096
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CC1(O)CC1O
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