Datasets:
yairschiff
/
qm9

Dataset card Viewer 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
13
[ "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0799278572, 1.5591473932, -0.0387599405 ], [ 0.0004220604, 0.0511156939, 0.0434655092 ], [ 1.3174862416, -0.6623003379, -0.2026996469 ], [ 0.7162432627, -0.6185492428, 1.1812812615 ], [ 1.2813412635, 0.2147479848, 2.1534173855 ], [ 0.8020767743, 2.0197998791, 0.4114797185 ], [ -0.1523541029, 1.8922526098, -1.0796873201 ], [ -0.9583608221, 1.9356478057, 0.496431785 ], [ -0.8861517353, -0.4693975316, -0.3091849587 ], [ 1.3238446372, -1.6008665689, -0.7466655673 ], [ 2.1861931456, -0.0331681303, -0.3706875835 ], [ 0.28509951, -1.5402503498, 1.5729163 ], [ 2.1293166121, -0.1623438652, 2.4089592972 ] ]
[ -0.395464, 0.0024, -0.325058, 0.110929, -0.417641, 0.128416, 0.110695, 0.116542, 0.083757, 0.107262, 0.110283, 0.080938, 0.286941 ]
[ 178.9675, 233.2688, 298.2043, 312.7132, 450.1886, 547.3339, 756.1193, 818.4706, 852.3384, 925.0479, 977.0758, 1023.4984, 1071.948, 1108.3967, 1146.9668, 1178.4813, 1195.5065, 1240.2497, 1301.2588, 1380.5889, 1420.7764, 1424.4426, 1486.785, 1494.7882, 1505.9712, 3035.0283, 3091.683, 3092.3911, 3122.6266, 3126.4208, 3144.3117, 3213.7218, 3808.7686 ]
CC1CC1O
InChI=1S/C4H8O/c1-3-2-4(3)5/h3-5H,2H2,1H3
7.36997
4.78662
3.53123
1.3092
45.84
-0.2518
0.0822
0.334
418.298
0.113827
-232.32907
-232.323327
-232.322383
-232.357426
20.702
CC1CC1O
0.3871
0.438522
2.112569
2.703311
1
1
0
0
0
0
0
0
5
0
0
0
14
[ "C", "C", "C", "N", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.1703456117, 1.5576573517, -0.1006546977 ], [ 0.0107525603, 0.0557463843, -0.0522583305 ], [ 0.7179423947, -0.678024249, -1.1420415025 ], [ 1.2981157431, -0.5977750758, 0.1938686593 ], [ 2.500472896, 0.2025692263, 0.3642881779 ], [ 0.6087670274, 2.0571791316, -0.6811930105 ], [ -1.1323869824, 1.799571807, -0.5648912719 ], [ -0.1735094934, 1.9894632326, 0.906590277 ], [ -0.8101044058, -0.4614805125, 0.444273961 ], [ 0.3913610613, -1.6627461835, -1.4677117054 ], [ 1.166684835, -0.0690873511, -1.927761259 ], [ 2.58340476, 1.0674544535, -0.3126225501 ], [ 2.5514365215, 0.5689274698, 1.3950263822 ], [ 3.3718501241, -0.4376946149, 0.1920186202 ] ]
[ -0.411308, 0.041128, -0.247414, -0.075731, -0.308746, 0.11986, 0.12272, 0.121569, 0.0874, 0.110492, 0.099958, 0.096759, 0.120277, 0.123037 ]
[ 171.127, 186.1316, 281.0474, 316.9815, 428.3661, 488.131, 738.3394, 775.5868, 900.6721, 948.2249, 1033.788, 1047.0863, 1111.2967, 1130.4484, 1142.5834, 1168.3117, 1196.1422, 1207.1925, 1341.6638, 1400.357, 1421.1334, 1450.0062, 1485.9557, 1487.7366, 1500.6526, 1509.641, 1515.5573, 2975.3833, 3034.7406, 3062.9049, 3079.1758, 3091.5126, 3096.9676, 3097.8029, 3124.2828, 3165.9234 ]
CC1CN1C
InChI=1S/C4H9N/c1-4-3-5(4)2/h4H,3H2,1-2H3
7.53724
4.74514
3.54049
1.2483
49.79
-0.2199
0.0931
0.313
432.5081
0.125556
-212.438188
-212.432286
-212.431342
-212.466725
20.993
CC1CN1C
0.3203
0.37158
-0.018015
2.535244
1
1
0
0
0
0
0
0
5
0
0
0
13
[ "C", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0334596058, 1.5467484202, -0.1337351968 ], [ -0.0496607995, 0.0591427291, 0.1086143696 ], [ 1.172611233, -0.6588887675, -0.0992523073 ], [ 0.6265308677, -0.625480635, 1.2249203009 ], [ 1.4384973834, 0.0564768854, 2.2961806453 ], [ 0.8426157324, 2.0241790436, 0.308959469 ], [ -0.0202060259, 1.75197977, -1.2093850311 ], [ -0.9341921484, 2.0107372878, 0.2831757706 ], [ -0.9226240952, -0.4478905291, -0.3100106315 ], [ 0.1959379258, -1.5803916836, 1.5365677753 ], [ 1.8411825017, 1.0130292656, 1.9581301282 ], [ 0.8251451351, 0.2292535777, 3.1874534795 ], [ 2.2815275657, -0.5779641441, 2.5896160483 ] ]
[ -0.415912, 0.086137, -0.262336, 0.086135, -0.415905, 0.126783, 0.130099, 0.120084, 0.083977, 0.08398, 0.126775, 0.12008, 0.130104 ]
[ 165.0851, 171.7411, 257.8195, 336.4515, 443.4421, 510.11, 764.3242, 779.6096, 913.6959, 971.9898, 1009.8144, 1032.8157, 1132.052, 1133.6492, 1186.8989, 1187.777, 1307.8944, 1385.1784, 1417.0345, 1422.1922, 1466.7241, 1477.0817, 1488.3359, 1498.5216, 1522.6453, 3037.3486, 3040.2764, 3068.2498, 3082.2583, 3097.838, 3098.7297, 3130.6585, 3141.1902 ]
CC1OC1C
InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3
8.15202
4.38313
3.43318
1.8159
46.02
-0.2573
0.0984
0.3557
432.2224
0.113178
-232.334436
-232.32857
-232.327626
-232.363064
20.451
CC1OC1C
0.7936
0.385361
0.992707
2.917851
1
1
0
0
0
0
0
0
5
0
0
0
11
[ "O", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ [ -0.2169888143, 1.3823277095, -0.0106548661 ], [ -0.0426474189, -0.010562771, 0.0035949556 ], [ -0.4453771241, -0.7881010922, 1.2394200162 ], [ -1.3387587856, -0.7700616374, 0.0145413684 ], [ -2.5191234967, -0.0351281811, 0.0349349033 ], [ 0.3113229379, 1.7666621869, 0.6958520488 ], [ 0.7915068049, -0.3680458576, -0.5969831073 ], [ 0.1076296551, -1.6883205888, 1.4858531112 ], [ -0.7972945671, -0.2116304484, 2.0891830573 ], [ -1.4223516645, -1.6756434095, -0.5786647882 ], [ -2.2516868166, 0.8937632796, -0.0114093592 ] ]
[ -0.426973, 0.052721, -0.355302, 0.145915, -0.431853, 0.296305, 0.09455, 0.114519, 0.116345, 0.101829, 0.291943 ]
[ 253.2496, 284.0131, 321.6211, 429.1542, 480.0867, 630.5251, 752.0656, 811.6764, 879.3289, 997.5921, 1005.5983, 1063.2487, 1113.7661, 1137.3087, 1169.5416, 1230.7226, 1292.0339, 1350.915, 1393.2318, 1427.5374, 1477.2902, 3118.1652, 3127.2554, 3156.5043, 3220.8607, 3737.7654, 3818.3202 ]
OC1CC1O
InChI=1S/C3H6O2/c4-2-1-3(2)5/h2-5H,1H2
7.51163
5.3853
3.80314
2.4925
38.43
-0.2369
0.0642
0.3011
370.2795
0.090396
-268.251114
-268.245852
-268.244908
-268.278934
19.173
OC1CC1O
-0.8881
0.391143
2.112314
2.764511
1
1
0
0
0
0
0
0
5
0
0
0
13
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0445774324, 1.5704237601, 0.0110417803 ], [ 1.4740896832, 1.2298426501, -0.0067263896 ], [ 1.1682993117, 0.1443109379, 1.0663744852 ], [ 0.0391253719, 0.0162093398, 0.0024263012 ], [ 1.1462118991, 0.1542190803, -1.0826776727 ], [ -0.432979399, 2.0365230932, 0.9212539305 ], [ -0.4522920887, 2.0457291576, -0.8859162855 ], [ 2.3071156075, 1.9344078755, -0.0121404539 ], [ 1.8734729739, -0.6889311545, 1.1373305611 ], [ 0.8720963351, 0.5020028465, 2.0568232459 ], [ -0.79393529, -0.6883164323, 0.0076413099 ], [ 0.8299890169, 0.5207143173, -2.063620376 ], [ 1.8497119208, -0.6782799316, -1.1756418065 ] ]
[ -0.201519, -0.023804, -0.201645, -0.023804, -0.201397, 0.086486, 0.086431, 0.066707, 0.086459, 0.086492, 0.066707, 0.086423, 0.086464 ]
[ 537.3037, 539.3957, 780.9946, 783.2982, 852.6095, 905.5489, 905.9442, 906.6779, 961.4726, 999.2963, 1027.1188, 1027.6181, 1115.7984, 1116.0941, 1120.9942, 1147.5397, 1147.8114, 1209.302, 1209.6503, 1258.7241, 1264.9234, 1265.507, 1498.6933, 1500.1847, 1551.1094, 3041.8432, 3042.2113, 3047.7046, 3096.7318, 3103.3516, 3103.7156, 3109.4774, 3109.9677 ]
C1C2CC1C2
InChI=1S/C5H8/c1-4-2-5(1)3-4/h4-5H,1-3H2
7.20812
7.20681
6.22176
0.0002
49.82
-0.2974
0.1082
0.4056
328.2069
0.116844
-195.158734
-195.154774
-195.15383
-195.185188
15.584
C1C2CC1C2
1.4163
0.402427
0.129652
2.391193
3
0
3
0
0
0
0
0
6
0
0
0
11
[ "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0617799769, 1.5931345465, 0.0247177877 ], [ 1.4325361865, 1.1910902528, 0.0130621278 ], [ 1.1543471867, 0.1375312004, 1.111872583 ], [ 0.0595896503, 0.0504060565, 0.0216100325 ], [ 1.1184261313, 0.1648710123, -1.0095767324 ], [ -0.4608100994, 2.0801123766, 0.9185500393 ], [ -0.4307560641, 2.0302805955, -0.9036791498 ], [ 2.3166213174, 1.8086543446, -0.1490349403 ], [ 1.8511352368, -0.7009531395, 1.1361979736 ], [ 0.868487305, 0.4890534998, 2.1068713955 ], [ -0.7106721536, -0.7065095755, -0.1301896968 ] ]
[ -0.208701, 0.0658, -0.208701, 0.0658, -0.310515, 0.094678, 0.108494, 0.094986, 0.108494, 0.094679, 0.094986 ]
[ 512.1617, 590.1014, 732.8091, 780.6568, 858.742, 876.9791, 914.3953, 940.2996, 982.6472, 1001.367, 1058.6258, 1107.4854, 1133.437, 1147.3752, 1187.8597, 1195.2692, 1223.5198, 1279.5029, 1285.039, 1468.0104, 1505.1245, 3058.0729, 3065.3572, 3111.9145, 3118.5308, 3145.8563, 3150.216 ]
C1C2CC1O2
InChI=1S/C4H6O/c1-3-2-4(1)5-3/h3-4H,1-2H2
7.76429
7.54763
6.46247
1.8725
42.39
-0.2352
0.0994
0.3346
298.4772
0.092109
-231.069318
-231.065445
-231.064501
-231.095721
14.648
C1C2CC1O2
0.5476
0.404086
1.647182
2.906711
3
0
3
0
0
0
0
0
6
0
0
0
9
[ "C", "C", "C", "C", "C", "H", "H", "H", "H" ]
[ [ -0.0478653981, -1.2249459022, -0.0040577385 ], [ -0.0074990859, -0.0254089728, 0.0019798973 ], [ 0.0253578888, 1.4380295789, 0.0095301156 ], [ 1.37953427, 1.9938244221, -0.000431744 ], [ 2.484608281, 2.4621179786, -0.0084700013 ], [ -0.0782401306, -2.2863303134, -0.0094381026 ], [ -0.5303977177, 1.8187347073, -0.8583480499 ], [ -0.5136639047, 1.8093294445, 0.8919158861 ], [ 3.4644066073, 2.871302697, -0.0155942129 ] ]
[ -0.442494, 0.316516, -0.481697, 0.316539, -0.442517, 0.202461, 0.164364, 0.164365, 0.202463 ]
[ 137.2792, 311.476, 330.2752, 338.7576, 560.7935, 625.2309, 625.9304, 651.5112, 654.0217, 903.9262, 937.4087, 998.5476, 1232.0297, 1333.5819, 1452.2823, 2246.2988, 2252.2989, 3011.6624, 3036.8083, 3505.7529, 3506.7982 ]
C#CCC#C
InChI=1S/C5H4/c1-3-5-4-2/h1-2H,5H2
19.32586
2.84998
2.52198
0.4777
45.22
-0.2633
0.0345
0.2978
470.3666
0.065276
-192.736096
-192.730524
-192.72958
-192.764175
19.399
C#CCC#C
0.6429
0.362546
-0.015301
4.440957
0
0
0
0
0
0
0
0
2
0
2
0
8
[ "C", "C", "C", "C", "N", "H", "H", "H" ]
[ [ -0.0216734843, -1.2162165665, -0.0042495857 ], [ 0.0011665515, -0.0171727911, 0.0019724095 ], [ 0.0116892046, 1.4432912445, 0.0097170647 ], [ 1.3663498295, 2.0105403747, -0.0001746028 ], [ 2.4241827434, 2.4724764488, -0.0078102424 ], [ -0.0371822836, -2.2784177441, -0.0098075609 ], [ -0.530803025, 1.8330288315, -0.8610174999 ], [ -0.5140236862, 1.8235933722, 0.8947942775 ] ]
[ -0.416692, 0.307891, -0.463071, 0.279392, -0.295728, 0.215187, 0.18651, 0.18651 ]
[ 140.6213, 313.1061, 357.9203, 375.2889, 576.4704, 642.2256, 672.2897, 900.5504, 939.1496, 993.8167, 1235.4962, 1335.4453, 1447.267, 2256.4627, 2373.8205, 3030.096, 3061.3981, 3504.0677 ]
C#CCC#N
InChI=1S/C4H3N/c1-2-3-4-5/h1H,3H2
20.01906
2.89728
2.57099
3.5925
40.56
-0.2911
0.0111
0.3022
448.7393
0.05503
-208.842347
-208.837159
-208.836215
-208.87023
17.258
C#CCC#N
0.53328
0.377575
-0.640859
4.184228
0
0
0
0
0
0
0
0
2
0
2
0
7
[ "N", "C", "C", "C", "N", "H", "H" ]
[ [ -0.0588543735, -1.1708518761, -0.0037222375 ], [ -0.012816536, -0.0181007567, 0.0021770507 ], [ 0.0120243879, 1.4472360505, 0.0097236088 ], [ 1.3709445795, 1.9959873418, -0.0003009637 ], [ 2.4302450877, 2.4529451338, -0.0079547175 ], [ -0.534209601, 1.8214094564, -0.8640736576 ], [ -0.5174253046, 1.8120306503, 0.8977007868 ] ]
[ -0.274781, 0.28779, -0.445447, 0.287833, -0.274801, 0.209706, 0.209699 ]
[ 148.7269, 351.4858, 380.7194, 385.2761, 586.1028, 900.2322, 940.0258, 988.007, 1238.2184, 1337.8576, 1441.4556, 2378.5944, 2384.912, 3048.077, 3085.7261 ]
N#CCC#N
InChI=1S/C3H2N2/c4-2-1-3-5/h1H2
21.0592
2.92609
2.61064
3.6958
36.12
-0.3494
-0.0151
0.3344
429.0927
0.044642
-224.94466
-224.939832
-224.938888
-224.972334
15.259
N#CCC#N
0.42366
0.411164
-0.494637
3.927499
0
0
0
0
0
0
0
0
2
0
2
0
9
[ "O", "C", "C", "C", "C", "H", "H", "H", "H" ]
[ [ 0.0228818547, -0.1283904808, 0.036751792 ], [ 0.0390154542, 1.0488674256, -0.1947328914 ], [ 1.3081173195, 1.9047228436, -0.1287793797 ], [ 1.3292414693, 2.9449717634, -1.1449371244 ], [ 1.2996790495, 3.7853845093, -2.0029445452 ], [ -0.8806832787, 1.6135060203, -0.4594197024 ], [ 1.3302289641, 2.3575358925, 0.8742664013 ], [ 2.1745257529, 1.2390946284, -0.1955763787 ], [ 1.2920416645, 4.5334144977, -2.7567756514 ] ]
[ -0.226228, 0.16764, -0.409231, 0.278657, -0.435145, 0.098507, 0.159964, 0.159469, 0.206366 ]
[ 63.338, 174.9129, 330.0554, 461.2644, 503.3845, 628.4845, 656.8389, 732.2284, 977.4042, 1032.4667, 1046.3379, 1211.5035, 1284.7599, 1414.7263, 1439.8893, 1842.3339, 2242.7742, 2906.4105, 3006.0332, 3083.9337, 3505.5444 ]
O=CCC#C
InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2
24.42532
2.5579
2.40769
2.0711
41.41
-0.2583
-0.0337
0.2245
483.1343
0.065029
-229.918003
-229.912379
-229.911435
-229.946855
18.303
C#CCC=O
0.2086
0.316861
0.782669
4.210525
0
0
0
0
0
0
0
0
2
1
1
0
8
[ "O", "C", "C", "C", "N", "H", "H", "H" ]
[ [ 0.0042383718, -0.105709225, 0.1078403288 ], [ 0.025046218, 1.0536353201, -0.1922017436 ], [ 1.312304843, 1.8923989627, -0.1480683899 ], [ 1.3388524814, 2.9341700296, -1.1668183235 ], [ 1.3216244419, 3.7481833171, -1.9862586108 ], [ -0.8851595976, 1.6102614716, -0.4960844534 ], [ 1.3618107217, 2.3610326669, 0.844662425 ], [ 2.1734352197, 1.224742787, -0.2380540726 ] ]
[ -0.213342, 0.169116, -0.403317, 0.24593, -0.284683, 0.117941, 0.184933, 0.183422 ]
[ 62.5677, 183.2414, 375.4051, 469.2086, 526.3621, 727.9644, 963.4434, 1022.4903, 1048.2213, 1212.0041, 1280.8436, 1416.8011, 1433.8601, 1848.3069, 2367.6395, 2928.5259, 3032.8077, 3107.9867 ]
O=CCC#N
InChI=1S/C3H3NO/c4-2-1-3-5/h3H,1H2
26.22693
2.56863
2.42417
2.172
36.79
-0.2868
-0.0568
0.23
464.3999
0.054694
-246.023231
-246.017964
-246.017019
-246.051902
16.279
N#CCC=O
0.09898
0.409511
0.578509
3.833409
0
0
0
0
0
0
0
0
2
1
1
0
9
[ "N", "C", "N", "C", "O", "H", "H", "H", "H" ]
[ [ 0.1892063849, 1.3414754808, 0.0072161115 ], [ 0.0565915419, 0.0828899228, 0.0022484837 ], [ -1.174944591, -0.574008146, 0.0098988718 ], [ -2.4570329378, -0.0418630905, 0.0247479111 ], [ -2.7556424067, 1.1201713975, 0.0340111114 ], [ 1.1793004198, 1.5822774226, -0.0003976517 ], [ 0.8762784595, -0.6470695388, -0.0086925112 ], [ -1.1298843491, -1.5814754371, 0.0040388817 ], [ -3.2022315115, -0.8647940214, 0.0270846616 ] ]
[ -0.389771, 0.089917, -0.283316, 0.171262, -0.253698, 0.232089, 0.098211, 0.256216, 0.079088 ]
[ 130.9414, 215.0976, 263.3168, 503.0218, 585.7086, 825.3006, 901.0682, 920.7772, 1022.2186, 1066.262, 1168.8549, 1256.6341, 1426.9704, 1450.891, 1535.2393, 1737.1112, 1854.5263, 2913.0578, 3031.6196, 3497.1628, 3627.1634 ]
N=CNC=O
InChI=1S/C2H4N2O/c3-1-4-2-5/h1-2H,(H2,3,4,5)
11.16406
4.28269
3.09529
5.0884
38.8
-0.2491
-0.0216
0.2276
391.0845
0.068192
-263.280728
-263.275534
-263.27459
-263.308973
16.694
N=CNC=O
-0.66053
0.253758
1.89734
4.933284
0
0
0
0
0
0
0
0
2
2
0
0
8
[ "N", "C", "O", "C", "O", "H", "H", "H" ]
[ [ -0.0945641623, 1.2931489773, 0.0101823844 ], [ -0.0187057301, 0.0405322757, 0.0023571532 ], [ -1.1759608185, -0.6914389492, 0.0094164635 ], [ -1.0773678574, -2.051895559, 0.001395085 ], [ -2.0363847452, -2.7538473724, 0.0068524412 ], [ 0.8374429504, 1.7042323309, 0.0035437085 ], [ 0.8875611516, -0.5758977244, -0.0098076536 ], [ -0.0311211186, -2.4080111489, -0.0104199222 ] ]
[ -0.406913, 0.138479, -0.133011, 0.191819, -0.24744, 0.245625, 0.113585, 0.097856 ]
[ 122.3753, 182.5339, 276.4919, 553.2022, 677.1167, 843.3283, 1035.817, 1047.1444, 1050.6402, 1150.0959, 1262.2246, 1401.0425, 1450.6645, 1746.9889, 1896.8704, 2974.1552, 3056.7843, 3515.2355 ]
N=COC=O
InChI=1S/C2H3NO2/c3-1-5-2-4/h1-3H
46.2984
2.58674
2.44986
4.2338
35.69
-0.2934
-0.0298
0.2636
460.7073
0.055229
-283.156647
-283.151564
-283.15062
-283.184645
15.704
N=COC=O
-0.23353
0.278543
0.90383
4.811843
0
0
0
0
0
0
0
0
2
2
0
0
8
[ "O", "C", "N", "C", "O", "H", "H", "H" ]
[ [ -0.2993548391, -0.0060179101, 0.0041716569 ], [ -0.1021729156, 1.1754461696, 0.0082607117 ], [ 1.1447936141, 1.8038964184, 0.0003847789 ], [ 2.4083395835, 1.2096032044, -0.0139633355 ], [ 2.6374857945, 0.0339414584, -0.0221441308 ], [ -0.9110599236, 1.9340713796, 0.0193140429 ], [ 1.1310914129, 2.8144460481, 0.005710151 ], [ 3.1963621033, 1.9899527716, -0.016766635 ] ]
[ -0.242028, 0.173802, -0.307323, 0.173802, -0.242028, 0.091308, 0.26116, 0.091308 ]
[ 157.8916, 207.4431, 266.5187, 525.2274, 636.4287, 900.3245, 975.7027, 1013.5937, 1043.788, 1168.4059, 1429.476, 1458.429, 1504.6598, 1819.8665, 1887.1194, 2926.278, 2929.9927, 3600.18 ]
O=CNC=O
InChI=1S/C2H3NO2/c4-1-3-2-5/h1-2H,(H,3,4,5)
11.40917
4.38216
3.16609
5.2904
34.31
-0.2608
-0.0416
0.2191
372.7845
0.055704
-283.179781
-283.17476
-283.173816
-283.207861
15.692
O=CNC=O
-1.1112
0.421079
1.180423
3.956214
0
0
0
0
0
0
0
0
2
2
0
0
9
[ "C", "C", "C", "C", "C", "H", "H", "H", "H" ]
[ [ -0.017945207, 1.4721711491, 0.0101686753 ], [ 0.002002505, 0.0210343263, 0.0018802847 ], [ 0.0184546528, -1.1885662996, -0.004751549 ], [ 0.0366861562, -2.5492940558, -0.0121242245 ], [ 0.0529076993, -3.7568015192, -0.018543641 ], [ 0.99849069, 1.88141173, 0.0027541872 ], [ -0.5427674027, 1.865210087, -0.8677593367 ], [ -0.5258699665, 1.8552219864, 0.9023268221 ], [ 0.0671145129, -4.8181834042, -0.0241495981 ] ]
[ -0.519145, 0.377319, -0.275581, 0.294167, -0.543351, 0.159092, 0.159092, 0.159102, 0.189307 ]
[ 147.3608, 147.4549, 350.2237, 350.2752, 534.3161, 534.3265, 589.5134, 589.5172, 683.7764, 1049.149, 1049.1654, 1187.3751, 1411.649, 1471.2095, 1471.2785, 2184.439, 2371.011, 3026.0655, 3089.1693, 3089.2299, 3506.9942 ]
CC#CC#C
InChI=1S/C5H4/c1-3-5-4-2/h1H,2H3
160.02654
2.04896
2.04896
1.1881
54.54
-0.242
-0.0085
0.2335
576.5936
0.065688
-192.762455
-192.756657
-192.755713
-192.790147
19.382
C#CC#CC
0.6429
0.362546
2.383904
4.196147
0
0
0
0
0
0
0
0
2
0
2
0
8
[ "C", "C", "C", "C", "N", "H", "H", "H" ]
[ [ -0.0179010733, 1.4695783847, 0.0101423191 ], [ 0.0020700907, 0.0202021745, 0.0019563994 ], [ 0.0184953536, -1.1872967073, -0.0046204114 ], [ 0.0366592776, -2.5521623667, -0.0120179828 ], [ 0.052021879, -3.7138259512, -0.0182071605 ], [ 1.0000812814, 1.873134477, 0.0026237275 ], [ -0.5433915907, 1.8567784395, -0.8691452953 ], [ -0.5264973382, 1.8468877796, 0.903535774 ] ]
[ -0.509799, 0.104091, 0.009204, 0.217449, -0.338454, 0.172498, 0.172502, 0.172509 ]
[ 147.3089, 147.378, 363.8345, 363.8567, 577.7428, 577.7447, 675.4964, 1046.2311, 1046.24, 1183.7845, 1409.7198, 1466.2993, 1466.3269, 2270.6978, 2407.766, 3034.7949, 3102.7243, 3102.8295 ]
CC#CC#N
InChI=1S/C4H3N/c1-2-3-4-5/h1H3
159.56146
2.07623
2.07623
5.1545
47.82
-0.2871
-0.0377
0.2494
553.2094
0.055566
-208.863267
-208.85788
-208.856936
-208.890804
17.054
CC#CC#N
0.53328
0.377575
1.129926
4.134883
0
0
0
0
0
0
0
0
2
0
2
0
9
[ "C", "C", "C", "C", "O", "H", "H", "H", "H" ]
[ [ -0.0004645705, 1.4747188632, 0.0100767358 ], [ -0.0035229441, 0.0230157422, 0.002308074 ], [ -0.0246729495, -1.1843840678, -0.003978951 ], [ -0.0050095513, -2.6235697262, -0.012033933 ], [ -0.9906342829, -3.3253816673, -0.0029857299 ], [ 1.018318224, 1.8750704279, 0.0046827895 ], [ -0.5259673947, 1.8663688134, -0.867658332 ], [ -0.5131016683, 1.8570648419, 0.8994314477 ], [ 1.0138620273, -3.0623013972, -0.0276913909 ] ]
[ -0.500873, 0.105016, 0.008505, 0.024925, -0.228791, 0.160571, 0.167113, 0.167092, 0.096442 ]
[ 16.6919, 134.0244, 176.2218, 337.9865, 404.4696, 567.9423, 817.9667, 1022.7881, 1043.003, 1053.7068, 1164.5355, 1409.0557, 1424.463, 1468.6156, 1472.0854, 1767.7403, 2338.7423, 2913.9831, 3032.8246, 3096.5778, 3101.7689 ]
CC#CC=O
InChI=1S/C4H4O/c1-2-3-4-5/h4H,1H3
43.05987
2.11932
2.04564
3.783
45.67
-0.2642
-0.0592
0.2051
568.7849
0.065532
-229.928448
-229.922366
-229.921422
-229.958956
18.156
CC#CC=O
0.2086
0.292719
2.268883
4.167059
0
0
0
0
0
0
0
0
2
1
1
0
11
[ "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0132505638, 1.4542089373, -0.0093912691 ], [ -0.0188419646, -0.0005447046, 0.027308287 ], [ -0.030975014, -1.2033578806, 0.0545335863 ], [ -0.0224057055, -2.6594703816, 0.0971521433 ], [ -1.2571224304, -3.162734374, -0.4025761045 ], [ 0.7956526635, 1.835901338, -0.6420392243 ], [ -0.9571150473, 1.8378734084, -0.4120147777 ], [ 0.1165420126, 1.8797368918, 0.9917763014 ], [ 0.8273109114, -3.0335583063, -0.4976264596 ], [ 0.1486375892, -2.9897636084, 1.1351177457 ], [ -1.2123139611, -4.12334203, -0.3581831386 ] ]
[ -0.495748, 0.05669, 0.09925, -0.212127, -0.409854, 0.147447, 0.153346, 0.147447, 0.112832, 0.112832, 0.287884 ]
[ 18.7098, 134.7235, 190.4078, 238.3308, 332.0847, 375.3572, 531.9039, 747.9043, 1025.5018, 1044.3399, 1051.7242, 1058.0663, 1157.1873, 1246.8216, 1258.1081, 1414.3029, 1460.966, 1476.7909, 1479.131, 1504.869, 2379.8939, 2958.578, 2975.2578, 3027.3037, 3087.5337, 3089.8473, 3816.4447, 18.7138, 134.7236, 190.408, 238.3309, 332.0842, 375.3554, 531.9035, 747.9043, 1025.5016, 1044.3399, 1051.7241, 1058.0661, 1157.1873, 1246.8215, 1258.1081, 1414.3028, 1460.9659, 1476.7908, 1479.1308, 1504.8688, 2379.8937, 2958.578, 2975.2578, 3027.3037, 3087.5337, 3089.8473, 3816.4446 ]
CC#CCO
InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3
25.23558
2.07322
1.96278
1.2486
46.92
-0.2421
0.0368
0.2789
613.8892
0.089036
-231.111403
-231.104707
-231.103763
-231.142502
20.884
CC#CCO
0.002
0.397685
1.658845
3.355547
0
0
0
0
0
0
0
0
3
0
1
0
13
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.1730547446, 1.5338398698, 0.0452828964 ], [ 0.1514507875, 0.0316083815, -0.047053612 ], [ 0.8056530234, -0.487808597, 1.149923714 ], [ 1.344308369, -0.8930342247, 2.1478611946 ], [ 1.9962313415, -1.393329732, 3.3501942087 ], [ 0.7387156765, 2.1195328188, 0.1911879147 ], [ -0.6611210038, 1.8776615099, -0.8717981933 ], [ -0.8404037089, 1.7356095889, 0.8876511833 ], [ -0.7735900097, -0.5301239986, -0.2315759195 ], [ 0.7902374912, -0.149918474, -0.9212913038 ], [ 1.409729413, -2.1902271569, 3.8212040155 ], [ 2.9880956528, -1.8022316612, 3.1268463073 ], [ 2.1276988721, -0.5985745445, 4.0931380642 ] ]
[ -0.362774, -0.309147, 0.079901, 0.039405, -0.494537, 0.126138, 0.11137, 0.126138, 0.124785, 0.124786, 0.144596, 0.144593, 0.144745 ]
[ 16.0017, 130.2097, 174.1543, 263.3123, 303.7596, 387.932, 507.849, 707.4879, 785.2905, 961.0911, 1051.6512, 1052.0088, 1080.7793, 1106.6628, 1170.188, 1286.3191, 1352.2052, 1407.5295, 1415.8203, 1477.1048, 1479.6633, 1479.9449, 1494.3523, 1505.9934, 2373.4217, 3015.6256, 3023.7672, 3041.4992, 3042.1707, 3082.9688, 3083.0588, 3114.8403, 3121.5199, 16.0059, 130.2095, 174.1539, 263.3119, 303.7592, 387.931, 507.8487, 707.4878, 785.2904, 961.0912, 1051.651, 1052.0087, 1080.7794, 1106.663, 1170.188, 1286.3194, 1352.2053, 1407.5297, 1415.8202, 1477.1051, 1479.6631, 1479.9447, 1494.3526, 1505.9937, 2373.4216, 3015.6256, 3023.7672, 3041.4991, 3042.1707, 3082.9688, 3083.0589, 3114.8403, 3121.5199 ]
CCC#CC
InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3
20.50649
2.07478
1.95249
0.078
53.93
-0.2401
0.0631
0.3033
652.4812
0.112761
-195.196751
-195.18988
-195.188936
-195.228146
22.115
CC#CCC
1.4197
0.376488
1.113807
3.394124
0
0
0
0
0
0
0
0
3
0
1
0
12
[ "C", "O", "C", "N", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0427161263, 1.3783724852, -0.0413665352 ], [ -0.0025661799, -0.0075014488, 0.2719883697 ], [ -1.154189948, -0.6809350117, 0.0756697177 ], [ -1.2288073421, -1.9113705747, 0.3209418351 ], [ -2.499611701, -2.5619701314, 0.0842258873 ], [ 0.9528603339, 1.770341776, 0.1699916785 ], [ -0.2756936038, 1.5460600857, -1.1002162888 ], [ -0.7755142755, 1.910931561, 0.5774623226 ], [ -1.9842728277, -0.0634606521, -0.3055756777 ], [ -2.8589480343, -3.0176157892, 1.0141188492 ], [ -3.2859513572, -1.8887179308, -0.2961119369 ], [ -2.367579278, -3.376583299, -0.6371653015 ] ]
[ -0.248007, -0.190842, 0.138276, -0.201018, -0.313962, 0.14614, 0.125916, 0.125913, 0.06808, 0.127772, 0.09396, 0.127772 ]
[ 60.1961, 136.9962, 208.1142, 224.8979, 310.5009, 454.2454, 559.3215, 982.817, 1030.8079, 1061.7288, 1140.858, 1158.3296, 1177.8383, 1180.0189, 1281.3929, 1405.544, 1450.2482, 1480.2638, 1484.863, 1495.0748, 1501.8334, 1506.1302, 1784.2482, 2963.1055, 2979.6667, 3013.1448, 3056.5143, 3073.6698, 3076.0036, 3143.5929 ]
COC=NC
InChI=1S/C3H7NO/c1-4-3-5-2/h3H,1-2H3
27.37372
2.3551
2.22921
2.9091
46.78
-0.2481
0.0251
0.2732
567.546
0.10111
-248.395289
-248.388824
-248.38788
-248.425185
20.343
CN=COC
0.2909
0.322718
0.605595
4.000383
0
0
0
0
0
0
0
0
3
1
0
0
13
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0264550847, 1.5547974292, -0.0019863372 ], [ 0.0007100359, 0.0253919857, 0.0008034259 ], [ 0.7366063721, -0.544273311, 1.2313392999 ], [ 0.7736288856, -2.0012996103, 1.253488737 ], [ 0.7896996929, -3.2033496627, 1.2454474628 ], [ 0.9873736295, 1.9704941941, -0.0121371886 ], [ -0.5521936355, 1.9387048557, -0.8812639848 ], [ -0.534755693, 1.945096608, 0.8868674469 ], [ -1.0203653698, -0.371409926, -0.0146882679 ], [ 0.4899835484, -0.3462005977, -0.9062909758 ], [ 1.7621625618, -0.1520019753, 1.2550041181 ], [ 0.2525366418, -0.1770882925, 2.1462272311 ], [ 0.8115611649, -4.2645394273, 1.2504031827 ] ]
[ -0.382, -0.156724, -0.329533, 0.290895, -0.440404, 0.11627, 0.11614, 0.11627, 0.110967, 0.110966, 0.127408, 0.127379, 0.192368 ]
[ 97.98, 158.4769, 242.0495, 342.6571, 350.8039, 506.522, 613.8699, 632.6693, 742.3623, 872.4258, 876.9748, 971.2049, 1048.0843, 1109.2162, 1122.9286, 1257.1141, 1301.1672, 1320.1516, 1378.5127, 1413.0019, 1472.4857, 1491.7325, 1499.1123, 1508.6945, 2238.2918, 3012.2868, 3029.9783, 3039.8096, 3043.125, 3074.8706, 3101.0677, 3106.6953, 3509.2513 ]
CCCC#C
InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3
23.52902
2.22059
2.10822
0.7752
51.47
-0.2586
0.0583
0.3169
593.0141
0.112736
-195.186228
-195.179881
-195.178937
-195.215412
22.023
C#CCCC
1.4197
0.407539
0.025698
3.11947
0
0
0
0
0
0
0
0
3
0
1
0
12
[ "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.003819068, 1.5486938116, 0.0103449101 ], [ 0.004748359, 0.0193738507, 0.0022048373 ], [ -1.4241529949, -0.5615987896, 0.0127169813 ], [ -1.4407647839, -2.0226194708, 0.0047935433 ], [ -1.4339613062, -3.1782002609, -0.001355567 ], [ 1.01583841, 1.9437175218, 0.0026827794 ], [ -0.5233644333, 1.9487733688, -0.8671923066 ], [ -0.5064610301, 1.9394370601, 0.9018210808 ], [ 0.5321046517, -0.3528863703, -0.882358695 ], [ 0.5488563373, -0.3621633398, 0.8725595396 ], [ -1.9678426628, -0.2126852171, 0.8988152352 ], [ -1.9846506989, -0.2031535146, -0.8589514385 ] ]
[ -0.386527, -0.164289, -0.318916, 0.254497, -0.304457, 0.126047, 0.122042, 0.122041, 0.123921, 0.123921, 0.150864, 0.150856 ]
[ 97.5572, 167.5732, 246.4189, 346.846, 400.5438, 536.8212, 742.4952, 872.8999, 878.1083, 958.6543, 1046.9345, 1111.0272, 1128.495, 1257.1626, 1300.7099, 1323.6786, 1380.6816, 1416.1804, 1467.9128, 1491.8559, 1500.0505, 1508.3549, 2362.4478, 3033.8088, 3035.3534, 3051.2548, 3066.7158, 3085.386, 3107.8772, 3113.8973 ]
CCCC#N
InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3
23.89209
2.25168
2.1394
4.0641
46.62
-0.3185
0.0365
0.355
569.5065
0.102603
-211.295163
-211.289209
-211.288265
-211.324151
19.863
CCCC#N
1.31008
0.45507
-0.573384
2.743451
0
0
0
0
0
0
0
0
3
0
1
0
11
[ "C", "N", "C", "C", "N", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0352258711, 1.4670849767, 0.0148299443 ], [ 0.0449477313, 0.0116830165, -0.0175944601 ], [ 0.6969351176, -0.5315940341, 1.1662995297 ], [ 0.7196814126, -1.9967901857, 1.1347831128 ], [ 0.7175674701, -3.1516311919, 1.1239368261 ], [ 0.9751489411, 1.8888764181, -0.0311470301 ], [ -0.5824571618, 1.815857805, -0.8643509381 ], [ -0.5279396118, 1.8738678472, 0.9157022667 ], [ -0.8833842139, -0.3878254967, -0.1035745326 ], [ 1.7334757093, -0.1712814452, 1.193767238 ], [ 0.2352705167, -0.2196357599, 2.1223163133 ] ]
[ -0.313827, -0.279569, -0.256028, 0.257441, -0.296498, 0.130999, 0.132752, 0.102186, 0.235684, 0.157114, 0.129746 ]
[ 97.0005, 175.2579, 244.7022, 361.0687, 394.8555, 547.4672, 770.0554, 937.1123, 984.2647, 998.4875, 1140.5686, 1158.0052, 1188.1463, 1270.8629, 1376.8053, 1459.8291, 1485.2515, 1489.2721, 1497.8576, 1518.051, 2369.0458, 2927.6744, 2950.555, 3042.7868, 3061.7312, 3118.0841, 3531.6297 ]
CNCC#N
InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3
27.0505
2.37302
2.25333
4.1469
43.52
-0.249
0.0208
0.2698
535.2152
0.091346
-227.324775
-227.318937
-227.317993
-227.353619
19.026
CNCC#N
-0.27062
0.430916
-1.031048
3.296669
0
0
0
0
0
0
0
0
3
0
1
0
11
[ "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0099285142, 1.4010012804, 0.001533724 ], [ -0.0161105679, -0.0076174881, 0.0348225694 ], [ 0.6269659601, -0.5657130891, -1.0931769189 ], [ 0.5993755954, -2.0205046658, -1.0170693141 ], [ 0.5916530444, -3.2206074265, -0.9808996287 ], [ 1.0146502073, 1.8062765862, -0.0038379989 ], [ -0.5376613868, 1.7923650798, -0.8829893739 ], [ -0.5227713967, 1.7467831083, 0.901487381 ], [ 0.1327892507, -0.2338287647, -2.023154349 ], [ 1.6731072342, -0.2175635026, -1.1530588622 ], [ 0.5810398336, -4.2817701879, -0.9421820388 ] ]
[ -0.219652, -0.227169, -0.198173, 0.281453, -0.415851, 0.105852, 0.10583, 0.133235, 0.11697, 0.116944, 0.20056 ]
[ 90.8326, 170.3017, 225.6555, 335.0608, 373.9221, 527.4969, 608.148, 675.905, 961.0108, 995.3376, 1031.2576, 1151.0712, 1182.4616, 1220.0159, 1252.7944, 1407.9873, 1476.9302, 1483.8726, 1495.4597, 1516.1179, 2248.779, 2945.5115, 2963.7166, 2969.1404, 3011.8177, 3122.5766, 3506.3715 ]
COCC#C
InChI=1S/C4H6O/c1-3-4-5-2/h1H,4H2,2H3
29.26507
2.42505
2.30445
1.3623
45.04
-0.2565
0.0324
0.2889
532.4302
0.088734
-231.092208
-231.086089
-231.085144
-231.121215
20.194
C#CCOC
0.266
0.402144
-0.830835
3.249038
0
0
0
0
0
0
0
0
3
0
1
0
10
[ "C", "O", "C", "C", "N", "H", "H", "H", "H", "H" ]
[ [ -0.0129915237, 1.389274995, 0.0105068548 ], [ -0.0065056092, -0.0240469828, -0.0110732932 ], [ 0.6582792528, -0.5650527854, 1.1006431817 ], [ 0.6321890894, -2.0286528262, 1.0167756074 ], [ 0.62965117, -3.1824155254, 0.9810707043 ], [ 1.0080233631, 1.7998090069, -0.0084463474 ], [ -0.5461937383, 1.7166253621, -0.8834965058 ], [ -0.5295131941, 1.7789539893, 0.9008612849 ], [ 1.7099621206, -0.2356772548, 1.1466671827 ], [ 0.1828316593, -0.2600387288, 2.0480461806 ] ]
[ -0.230532, -0.220725, -0.178317, 0.265217, -0.290477, 0.115396, 0.145105, 0.115375, 0.139463, 0.139493 ]
[ 85.5863, 182.1216, 222.5422, 379.2313, 386.536, 549.2038, 948.0041, 992.7591, 1034.1051, 1158.0509, 1182.2119, 1222.7599, 1252.4537, 1408.2952, 1476.8897, 1485.3233, 1492.4249, 1514.278, 2375.0036, 2963.722, 2981.2316, 2988.4178, 3029.8303, 3134.9633 ]
COCC#N
InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3
29.69812
2.46416
2.34273
4.5445
40.22
-0.2859
0.008
0.2939
509.5881
0.078474
-247.198
-247.192237
-247.191293
-247.226866
18.14
COCC#N
0.15638
0.440717
-1.271127
2.969708
0
0
0
0
0
0
0
0
3
0
1
0
11
[ "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0758696936, 1.4384146554, 0.0102567696 ], [ 0.0348854826, 0.0258304054, 0.0016916307 ], [ -1.3932148919, -0.5313952184, 0.0123920606 ], [ -1.4218946461, -1.9872013893, 0.0050336304 ], [ -1.4173216594, -3.1890020938, -0.0014244024 ], [ 0.8102740286, 1.8112298852, 0.0037938637 ], [ 0.5614692854, -0.3380041996, -0.8929980097 ], [ 0.5784339834, -0.3474251321, 0.8822426067 ], [ -1.9105873476, -0.1433347652, 0.8978984604 ], [ -1.9273370341, -0.1340991518, -0.8589665677 ], [ -1.4270804274, -4.2505443157, -0.0071716624 ] ]
[ -0.415367, -0.066051, -0.319679, 0.287164, -0.45217, 0.289994, 0.100335, 0.100335, 0.139955, 0.139957, 0.195526 ]
[ 107.1755, 160.2808, 237.9381, 357.1311, 385.0768, 509.7234, 621.5419, 646.9707, 794.3718, 960.0697, 1016.0725, 1081.839, 1089.8089, 1221.0166, 1237.4787, 1302.5327, 1327.3663, 1453.3772, 1477.6968, 1528.1241, 2241.8535, 2985.0076, 3016.4607, 3034.7655, 3072.9261, 3508.1661, 3835.9658 ]
OCCC#C
InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2
26.63096
2.28907
2.16465
1.3892
44.05
-0.2624
0.0549
0.3174
542.7424
0.089329
-231.10631
-231.100171
-231.099227
-231.135302
20.716
C#CCCO
0.002
0.430484
0.161979
3.231166
0
0
0
0
0
0
0
0
3
0
1
0
10
[ "O", "C", "C", "C", "N", "H", "H", "H", "H", "H" ]
[ [ -0.0795236974, 1.430664197, 0.010429788 ], [ 0.043089162, 0.0223760031, 0.0016466347 ], [ -1.389138142, -0.5276947647, 0.0124152178 ], [ -1.4204543733, -1.9862580193, 0.0046644278 ], [ -1.4253842524, -3.1415816619, -0.0016329723 ], [ 0.8026315794, 1.8134323925, 0.004929803 ], [ 0.5681447054, -0.3412903062, -0.8934650028 ], [ 0.5852102579, -0.3509125828, 0.8825060666 ], [ -1.9107506213, -0.1558944198, 0.9005338526 ], [ -1.9277365483, -0.1461444079, -0.8613218354 ] ]
[ -0.414267, -0.067115, -0.311728, 0.245343, -0.301678, 0.296382, 0.113168, 0.11317, 0.163357, 0.163367 ]
[ 104.6016, 170.107, 235.3992, 390.2675, 401.1894, 535.5749, 793.2264, 948.9456, 1011.4588, 1089.9727, 1093.0357, 1221.9199, 1239.9221, 1303.059, 1323.1487, 1457.7725, 1472.0074, 1529.4263, 2366.5546, 2991.2946, 3024.9208, 3056.3748, 3099.9705, 3836.3896 ]
OCCC#N
InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
27.12022
2.32375
2.19911
3.7158
39.41
-0.2914
0.0323
0.3237
519.4529
0.079045
-247.21445
-247.20867
-247.207726
-247.243281
18.636
N#CCCO
-0.10762
0.468496
-0.437104
2.855147
0
0
0
0
0
0
0
0
3
0
1
0
13
[ "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0112520601, 1.5625754256, -0.1080320915 ], [ -0.0172150641, 0.0330977508, -0.1596756619 ], [ -1.3779069451, -0.5495329902, 0.2621773478 ], [ -1.3572736991, -2.0593447395, 0.3082420465 ], [ -2.1014434261, -2.7836543241, -0.3008455445 ], [ 0.9867608659, 1.9491775859, -0.41808599 ], [ -0.7459067664, 1.9949839333, -0.7706140956 ], [ -0.1875701925, 1.9277271571, 0.9054801702 ], [ 0.2197719874, -0.3076737623, -1.1747668009 ], [ 0.7679604999, -0.3726035237, 0.4913879335 ], [ -1.6206716854, -0.191775446, 1.2740473398 ], [ -2.179607479, -0.2304817702, -0.4106936721 ], [ -0.5639880557, -2.4832875968, 0.9701129686 ] ]
[ -0.376066, -0.175005, -0.252281, 0.15954, -0.237103, 0.11858, 0.121987, 0.117751, 0.113989, 0.104301, 0.116219, 0.120489, 0.067599 ]
[ 71.91, 100.2225, 235.465, 255.633, 379.2931, 509.2502, 746.4739, 802.6663, 902.4069, 951.3981, 1006.8482, 1048.816, 1138.7533, 1161.8159, 1251.5029, 1283.6726, 1325.9885, 1378.2177, 1414.6362, 1432.0816, 1464.1465, 1492.2263, 1499.0982, 1508.9126, 1837.3347, 2843.7706, 3006.8122, 3023.874, 3033.2303, 3056.6333, 3093.8436, 3103.7245, 3107.5158 ]
CCCC=O
InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3
20.60318
2.12564
2.08237
2.7552
47.03
-0.2487
-0.0195
0.2292
599.5103
0.112697
-232.36363
-232.357283
-232.356339
-232.39356
20.766
CCCC=O
0.9854
0.444345
1.65318
2.734983
0
0
0
0
0
0
0
0
3
1
0
0
12
[ "C", "C", "N", "C", "O", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0409777259, 1.4415111737, -0.215710099 ], [ 0.0379354267, 0.0278526794, 0.3634128269 ], [ -1.2615161231, -0.6233657297, 0.444065268 ], [ -1.6098594889, -1.692873927, -0.3203904596 ], [ -0.8910025987, -2.2483938203, -1.1239204868 ], [ 0.9545200048, 1.8951647271, -0.2495054547 ], [ -0.446006608, 1.4222730848, -1.2314437579 ], [ -0.6813469173, 2.088193577, 0.3944927566 ], [ 0.6549740081, -0.6150462907, -0.2676742258 ], [ 0.4933707539, 0.0513127674, 1.3611385143 ], [ -1.9609265402, -0.2357543993, 1.0575550553 ], [ -2.6515080316, -2.0150515524, -0.1193446672 ] ]
[ -0.372339, -0.139671, -0.26762, 0.156741, -0.322062, 0.122336, 0.134406, 0.111244, 0.152725, 0.108881, 0.244287, 0.071072 ]
[ 34.1225, 212.9453, 222.2319, 306.7914, 429.3122, 536.0048, 736.3538, 820.6055, 883.3565, 1029.7094, 1030.7199, 1108.9314, 1164.814, 1219.922, 1316.5782, 1389.2312, 1411.7145, 1432.1114, 1486.3852, 1492.5599, 1503.1484, 1537.3217, 1807.8677, 2929.3607, 3030.0075, 3034.1999, 3096.6169, 3117.3684, 3127.5418, 3630.1982 ]
CCNC=O
InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)
12.29542
2.95298
2.69965
3.694
43.88
-0.2499
0.0335
0.2834
490.704
0.102695
-248.436061
-248.429994
-248.429049
-248.466001
19.864
CCNC=O
-0.2477
0.448645
0.356039
3.187849
0
0
0
0
0
0
0
0
3
1
0
0
11
[ "C", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0469724154, 1.3569381897, 0.1562267469 ], [ 0.2537227363, -0.0662765919, -0.2865594585 ], [ 1.1659800972, -0.6949762906, 0.6260049007 ], [ 0.6882427822, -1.6480411651, 1.445152976 ], [ 1.3621734649, -2.2008201224, 2.2611571943 ], [ 0.8778385597, 1.9314562172, 0.2543396272 ], [ -0.6867903133, 1.8522052553, -0.5808573058 ], [ -0.5617005112, 1.3664722408, 1.1215970082 ], [ -0.6655701378, -0.6616744352, -0.3598997101 ], [ 0.7422104363, -0.0821347556, -1.2650279728 ], [ -0.3857977189, -1.8626391723, 1.2722333238 ] ]
[ -0.373771, -0.066086, -0.172558, 0.175179, -0.274693, 0.14209, 0.125239, 0.130476, 0.111979, 0.128419, 0.073726 ]
[ 50.209, 164.1211, 225.31, 376.4733, 407.7902, 629.3155, 803.2651, 922.7225, 1044.2295, 1052.83, 1118.9345, 1132.6901, 1230.6865, 1330.8624, 1397.57, 1413.9558, 1434.0763, 1485.5628, 1493.7075, 1513.762, 1867.4022, 2933.0587, 3025.539, 3043.9828, 3086.8471, 3118.1924, 3128.6067 ]
CCOC=O
InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3
18.87188
2.54729
2.47133
4.0425
40.48
-0.2778
0.0091
0.2868
510.9124
0.089832
-268.307873
-268.301991
-268.301047
-268.337439
18.727
CCOC=O
0.1793
0.436565
0.707698
3.043241
0
0
0
0
0
0
0
0
3
1
0
0
11
[ "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ [ 0.093479726, 1.4110129663, 0.0586580136 ], [ 0.0669780218, 0.0020138649, 0.046430914 ], [ 0.4499829489, -0.5483905914, -1.185484107 ], [ 0.3807645715, -2.0615840401, -1.071035342 ], [ 0.6514519504, -2.8113694971, -1.9703854392 ], [ 1.103497289, 1.8000551243, -0.1433152595 ], [ -0.5948891514, 1.8367304394, -0.6877944621 ], [ -0.2188063665, 1.7334840829, 1.0544762253 ], [ -0.2097961209, -0.224343248, -2.0092010406 ], [ 1.4777188835, -0.260757651, -1.4681657852 ], [ 0.053376958, -2.4162019402, -0.0687946174 ] ]
[ -0.228196, -0.231015, -0.140092, 0.139723, -0.236536, 0.110758, 0.110768, 0.134629, 0.121137, 0.121116, 0.097709 ]
[ 63.7625, 97.0188, 212.9748, 236.6047, 428.1795, 523.4311, 742.5549, 996.5074, 1046.6619, 1113.3111, 1172.1604, 1185.6864, 1233.9398, 1239.5312, 1358.6223, 1409.0646, 1467.5848, 1487.0651, 1491.4674, 1514.0046, 1846.0288, 2899.4419, 2954.6054, 2977.0485, 2982.6423, 3023.1395, 3120.6612 ]
COCC=O
InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3
29.05433
2.28555
2.17705
2.7959
40.04
-0.2577
-0.0282
0.2295
546.3932
0.088447
-268.27324
-268.267033
-268.266088
-268.30312
19.186
COCC=O
-0.1683
0.424989
1.520263
3.057205
0
0
0
0
0
0
0
0
3
1
0
0
11
[ "O", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1525006816, 1.4058920342, -0.2176862395 ], [ 0.0988582722, 0.009277728, -0.0004172266 ], [ -1.3458063691, -0.5151243026, 0.1033983883 ], [ -1.3959006002, -2.0250102599, 0.1043457001 ], [ -1.7989688299, -2.7018307057, 1.0147991464 ], [ -0.1945128123, 1.8427478752, 0.5667479542 ], [ 0.5984136051, -0.4447657027, -0.863282726 ], [ 0.665374494, -0.2847269296, 0.895726038 ], [ -1.8350555889, -0.1461307803, 1.01038396 ], [ -1.8956611262, -0.1474692913, -0.7729567305 ], [ -1.0069339663, -2.4966356253, -0.8287837543 ] ]
[ -0.409424, -0.063001, -0.282369, 0.152136, -0.23142, 0.287044, 0.119962, 0.107499, 0.114848, 0.128801, 0.075924 ]
[ 68.6182, 111.3803, 258.0448, 322.2022, 401.7465, 524.1362, 793.0198, 862.6604, 967.1319, 1066.8032, 1080.0305, 1113.7071, 1187.9312, 1259.3873, 1313.5798, 1396.3154, 1418.3473, 1435.8992, 1467.6867, 1512.2767, 1835.0317, 2856.2912, 2995.1251, 3030.2292, 3067.9665, 3100.2487, 3817.5715 ]
OCCC=O
InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2
22.23659
2.16652
2.13287
1.4229
39.92
-0.2536
-0.0285
0.225
550.4469
0.089449
-268.282665
-268.276602
-268.275658
-268.312338
19.422
O=CCCO
-0.4323
0.451025
2.439188
3.033517
0
0
0
0
0
0
0
0
3
1
0
0
17
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0406925061, 1.5666381082, 0.048713788 ], [ 0.0016919279, 0.0369116735, 0.001968379 ], [ 0.710063625, -0.509588441, -1.2422173133 ], [ 0.7584122957, -2.0402453701, -1.2987855517 ], [ 1.4677806522, -2.575544692, -2.5454998816 ], [ 0.9698297954, 1.9905204812, 0.0488764328 ], [ -0.567858619, 1.9744704608, -0.8211207747 ], [ -0.5524822079, 1.9272701152, 0.9466176335 ], [ 0.5049637438, -0.3439335736, 0.9007116933 ], [ -1.0216662045, -0.3599012965, 0.0385411928 ], [ 0.2071935641, -0.1289239909, -2.1426225738 ], [ 1.7344735687, -0.1125400024, -1.2803215877 ], [ 1.2614187954, -2.4192597013, -0.3991224941 ], [ -0.2654482802, -2.4356389105, -1.2608648146 ], [ 0.9660806854, -2.2408125501, -3.4604253115 ], [ 2.5047068979, -2.2241895817, -2.5920980651 ], [ 1.486840146, -3.6699339289, -2.5583221313 ] ]
[ -0.378835, -0.160902, -0.136812, -0.160902, -0.378835, 0.112325, 0.112319, 0.109431, 0.092587, 0.09259, 0.088892, 0.08889, 0.092589, 0.092588, 0.112322, 0.112322, 0.109431 ]
[ 113.9071, 116.3421, 174.6542, 240.4971, 247.8108, 392.0884, 396.3846, 734.0144, 765.8722, 867.0367, 872.5467, 928.2447, 993.326, 1039.4522, 1047.2312, 1077.6525, 1162.4385, 1211.9959, 1269.3002, 1294.5013, 1328.0512, 1333.5856, 1371.6764, 1400.3223, 1412.7412, 1413.6609, 1484.6739, 1487.3105, 1497.4563, 1498.9489, 1499.923, 1507.4205, 1516.1694, 3000.5315, 3010.7207, 3018.5849, 3022.8969, 3027.7172, 3028.8296, 3040.4387, 3057.8743, 3093.569, 3095.1516, 3099.2051, 3099.5289 ]
CCCCC
InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
17.04187
1.92713
1.82903
0.0603
56.8
-0.3105
0.0925
0.403
721.0614
0.160138
-197.629416
-197.622321
-197.621376
-197.659721
24.552
CCCCC
2.1965
0.468786
0.0975
1.699621
0
0
0
0
0
0
0
0
4
0
0
0
15
[ "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0116471151, 1.5438344143, 0.0104946627 ], [ -0.0151394312, 0.0126651287, 0.0022787509 ], [ -1.4273876626, -0.5799115674, 0.0125842424 ], [ -1.4363742979, -2.1022854414, 0.0044568452 ], [ -2.7889082303, -2.5359440978, 0.0150215963 ], [ 1.0080185543, 1.9414249556, 0.0028885712 ], [ -0.5329011495, 1.9446484939, -0.8658006338 ], [ -0.5160118888, 1.9351310244, 0.9008621113 ], [ 0.5266248633, -0.3489474301, -0.8819239612 ], [ 0.5433884162, -0.3583958679, 0.8720184311 ], [ -1.9748018176, -0.2340225566, 0.89834248 ], [ -1.9915995394, -0.2245455343, -0.8587650083 ], [ -0.9067160905, -2.4721687844, -0.8893732559 ], [ -0.8897948359, -2.4817374845, 0.8839732072 ], [ -2.7960854849, -3.4973740126, 0.010008121 ] ]
[ -0.376736, -0.166417, -0.144782, -0.071215, -0.42232, 0.110143, 0.115128, 0.115127, 0.094456, 0.094455, 0.102586, 0.102587, 0.081468, 0.081469, 0.284051 ]
[ 114.4712, 115.5702, 182.5394, 245.067, 268.8029, 392.4403, 436.8436, 745.9049, 814.5013, 905.1929, 954.6232, 1002.0269, 1059.9495, 1073.1381, 1118.8216, 1191.2429, 1247.689, 1248.7786, 1314.5254, 1316.497, 1325.3661, 1392.1776, 1412.4713, 1463.3336, 1488.7753, 1497.0703, 1499.1815, 1511.0463, 1529.9081, 2955.1538, 2979.3735, 3012.3719, 3027.5779, 3031.8968, 3038.0159, 3072.0221, 3097.9113, 3102.0165, 3829.8196 ]
CCCCO
InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3
18.74523
1.96959
1.86471
1.3815
49.63
-0.2615
0.0813
0.3428
669.0122
0.136722
-233.549368
-233.542485
-233.54154
-233.579515
23.274
CCCCO
0.7788
0.512822
0.860876
1.879131
0
0
0
0
0
0
0
0
4
0
0
0
15
[ "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0331362062, 1.5200518572, -0.0132133902 ], [ 0.0192659654, -0.0090185418, 0.0290168573 ], [ 0.7506414697, -0.5331282543, 1.2570653306 ], [ 0.7540038119, -1.9436226725, 1.2185442567 ], [ 1.4108623641, -2.5202882702, 2.3191530154 ], [ 0.9726870096, 1.954134759, -0.0341379476 ], [ -0.5636187055, 1.8707840324, -0.9031046908 ], [ -0.5503894517, 1.9266971683, 0.8629458023 ], [ -0.9947019936, -0.4251246045, 0.0248377448 ], [ 0.5196186986, -0.3978057352, -0.8652914234 ], [ 1.7858119695, -0.147426042, 1.2809216553 ], [ 0.2575969983, -0.1756075433, 2.1790139617 ], [ 2.4694797411, -2.2175515883, 2.3711343009 ], [ 0.9325553075, -2.2458174549, 3.2735677597 ], [ 1.3612410714, -3.60565778, 2.2006347471 ] ]
[ -0.382206, -0.180276, -0.027407, -0.229347, -0.226844, 0.115591, 0.1169, 0.115576, 0.106357, 0.106369, 0.079828, 0.079828, 0.100533, 0.100535, 0.124562 ]
[ 102.7428, 116.3898, 189.2783, 230.5807, 237.8971, 405.3634, 437.8352, 766.0288, 902.2803, 907.0281, 983.1569, 1054.984, 1127.3511, 1168.0861, 1173.4981, 1204.1621, 1233.9113, 1269.7499, 1315.1649, 1337.5553, 1411.7324, 1429.7749, 1481.7597, 1484.9915, 1492.2616, 1500.0568, 1503.9299, 1510.2521, 1533.733, 2936.2319, 2960.8913, 2964.8541, 3004.6117, 3031.4427, 3039.3501, 3071.5913, 3099.4797, 3107.618, 3110.3933 ]
CCCOC
InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3
20.12848
2.11047
2.00594
0.9755
50.27
-0.25
0.0926
0.3426
647.6919
0.136321
-233.542445
-233.535569
-233.534624
-233.572603
22.785
CCCOC
1.0428
0.475268
-0.448486
1.96797
0
0
0
0
0
0
0
0
4
0
0
0
15
[ "C", "C", "O", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0012737517, 1.5094277447, -0.0211485267 ], [ 0.0147244892, -0.0099687199, -0.0183230714 ], [ 0.6755517762, -0.4570760148, -1.18252294 ], [ 0.7456806182, -1.8633471222, -1.2796926072 ], [ 1.4737587703, -2.2266221263, -2.5629553862 ], [ 1.0189165155, 1.9034690659, -0.0357229644 ], [ -0.5253354653, 1.8857148044, -0.904341089 ], [ -0.5078406361, 1.8881254104, 0.8717132268 ], [ 0.5288009804, -0.3893126266, 0.8820261226 ], [ -1.0148650879, -0.4071864601, 0.0126735209 ], [ 1.2735761704, -2.2806865481, -0.4045059103 ], [ -0.2693699588, -2.2974629662, -1.2751576379 ], [ 0.9423327498, -1.827177375, -3.4314584209 ], [ 2.4853744383, -1.8108190206, -2.5606646287 ], [ 1.5444880114, -3.3134572756, -2.6678888976 ] ]
[ -0.3833, -0.025087, -0.23789, -0.025087, -0.3833, 0.125492, 0.125476, 0.112394, 0.08199, 0.081981, 0.08198, 0.08199, 0.125489, 0.125479, 0.112394 ]
[ 105.3281, 106.0045, 191.8553, 245.0255, 248.9744, 428.8995, 441.1658, 816.9017, 827.5121, 857.9229, 945.4407, 1057.1793, 1094.2211, 1167.1935, 1173.8639, 1179.6758, 1206.0033, 1292.3701, 1298.9145, 1383.6109, 1403.0833, 1410.8163, 1453.2528, 1483.6823, 1483.748, 1498.1935, 1501.1899, 1518.942, 1541.3092, 2940.924, 2954.6578, 2968.847, 2970.6675, 3044.0609, 3044.485, 3118.1313, 3118.3876, 3120.5433, 3120.7349 ]
CCOCC
InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3
17.9608
2.23958
2.09578
0.9301
50.62
-0.2483
0.0931
0.3414
631.0818
0.136152
-233.547877
-233.541027
-233.540083
-233.578016
22.881
CCOCC
1.0428
0.475268
-0.443406
1.905673
0
0
0
0
0
0
0
0
4
0
0
0
13
[ "C", "O", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0347806456, 1.2913768586, 0.1247459533 ], [ -0.0124513596, -0.1105695501, 0.0035215127 ], [ -1.3281919535, -0.6320221466, -0.0127607421 ], [ -1.1967300713, -2.1468266455, 0.0064786786 ], [ -0.5031446939, -2.5873432681, 1.1564186604 ], [ 1.0873414096, 1.5846828113, 0.1391786759 ], [ -0.4608000759, 1.789066804, -0.7231438927 ], [ -0.445320765, 1.6365049394, 1.0536386033 ], [ -1.8839981446, -0.2911083706, 0.8759161059 ], [ -1.8749792357, -0.2956683369, -0.9096196771 ], [ -2.1909411142, -2.6051178926, 0.028353111 ], [ -0.6937741941, -2.4732100908, -0.9180616798 ], [ 0.2895967725, -2.0398442621, 1.2052767005 ] ]
[ -0.226813, -0.242496, -0.06773, -0.056405, -0.421717, 0.129152, 0.107676, 0.108764, 0.094035, 0.086461, 0.107114, 0.092872, 0.289089 ]
[ 98.3929, 149.5436, 232.7093, 275.5848, 371.9158, 443.8249, 548.198, 844.6452, 908.36, 1028.7742, 1084.8873, 1132.6857, 1164.0093, 1187.99, 1201.741, 1256.89, 1268.9683, 1386.4867, 1404.7972, 1443.5086, 1479.3146, 1486.5403, 1498.5527, 1501.2763, 1522.3017, 2959.8767, 2976.0055, 2977.7723, 3004.1575, 3021.7706, 3078.8943, 3114.4347, 3793.7171 ]
COCCO
InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3
12.80895
2.7832
2.48922
2.2019
42.99
-0.261
0.0821
0.3431
522.4181
0.113563
-269.465281
-269.45898
-269.458036
-269.494828
21.001
COCCO
-0.3749
0.485734
0.423636
2.142964
0
0
0
0
0
0
0
0
4
0
0
0
13
[ "O", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0888800952, 1.4263262953, 0.0103811887 ], [ 0.01430791, 0.0106153954, 0.0019050922 ], [ -1.3978524236, -0.558024834, 0.0124121893 ], [ -1.4219357914, -2.0801992033, 0.004462131 ], [ -2.780389527, -2.4918421034, 0.0149960867 ], [ 0.8003455451, 1.7920167183, 0.004230813 ], [ 0.5547637125, -0.3433042635, -0.8919741973 ], [ 0.5717411287, -0.35268832, 0.8814762379 ], [ -1.9262744926, -0.1939409682, 0.899957196 ], [ -1.9431583136, -0.1845125564, -0.8608898512 ], [ -0.8985672662, -2.4591598266, -0.8893213487 ], [ -0.8819194169, -2.46869181, 0.8841322229 ], [ -2.8026668244, -3.4530781857, 0.0106675495 ] ]
[ -0.41937, -0.072325, -0.151339, -0.072325, -0.419371, 0.285038, 0.083209, 0.083205, 0.115905, 0.115922, 0.083206, 0.083208, 0.285038 ]
[ 107.4036, 112.6588, 193.6864, 268.4444, 270.3867, 412.0491, 459.1241, 779.789, 889.836, 1012.6268, 1025.8822, 1061.2015, 1102.3187, 1176.6062, 1214.1018, 1225.9813, 1282.2096, 1305.583, 1306.3273, 1332.27, 1466.4174, 1467.952, 1499.8439, 1524.053, 1536.0865, 2950.2848, 2959.5806, 2974.6588, 2982.2334, 3050.8395, 3097.1467, 3829.9629, 3830.1333 ]
OCCCO
InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2
20.79686
2.01268
1.9004
2.7191
42.52
-0.2607
0.0779
0.3386
618.0376
0.113242
-269.468415
-269.461727
-269.460783
-269.498456
22.005
OCCCO
-0.6389
0.459049
0.776893
2.346364
0
0
0
0
0
0
0
0
4
0
0
0
11
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0026367199, -1.1910088516, -0.014520201 ], [ 0.0069510046, 0.0120314222, 0.0056485034 ], [ 0.0098584132, 1.4452483184, 0.0282508421 ], [ 0.4927329319, 2.1890884615, 1.2638269848 ], [ 1.32615275, 2.2070760163, 0.0175492909 ], [ -0.0018758036, -2.2522163616, -0.0337459851 ], [ -0.8090984553, 1.9101793721, -0.5126959215 ], [ -0.0467215796, 3.087316864, 1.5419857305 ], [ 0.8340211769, 1.5871775496, 2.0973541799 ], [ 2.2347799274, 1.6174033117, 0.0026810918 ], [ 1.3650983046, 3.1177898274, -0.5692061058 ] ]
[ -0.471994, 0.322672, -0.15057, -0.25235, -0.25235, 0.194331, 0.11262, 0.119679, 0.129141, 0.129139, 0.119681 ]
[ 202.1837, 210.0176, 503.2458, 516.7691, 577.2447, 644.1141, 756.2849, 810.1906, 822.5353, 898.4131, 969.8298, 1064.0364, 1081.1386, 1117.566, 1137.8507, 1201.2417, 1218.4195, 1380.9679, 1467.6461, 1497.8247, 2237.0702, 3141.8414, 3144.7921, 3150.2483, 3226.8251, 3241.8634, 3506.9958 ]
C#CC1CC1
InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2
15.9285
3.34091
3.17008
0.8635
48.65
-0.2425
0.0503
0.2928
429.6736
0.090505
-193.963318
-193.958152
-193.957208
-193.990986
18.785
C#CC1CC1
1.0296
0.370354
0.744006
3.416257
1
1
0
0
0
0
0
0
4
0
1
0
10
[ "C", "C", "C", "C", "N", "H", "H", "H", "H", "H" ]
[ [ 0.0163986674, -1.182506217, -0.0133462486 ], [ -0.001313556, 0.019905406, 0.0230742731 ], [ -0.0103387346, 1.4550744708, 0.0436857175 ], [ 0.5090564944, 2.1826577635, 1.2413358091 ], [ 1.2690319129, 2.2050593317, -0.0111356672 ], [ 0.0275219818, -2.2439325152, -0.0421683171 ], [ -0.8038095075, 1.9219335527, -0.5339540419 ], [ 0.0544212328, 3.1289072909, 1.520012586 ], [ 0.8716058706, 1.5813628686, 2.0695346973 ], [ 2.0384749081, 1.541570748, 0.0426971319 ] ]
[ -0.46056, 0.323012, -0.150063, -0.225702, -0.306605, 0.202436, 0.120929, 0.127673, 0.126595, 0.242286 ]
[ 203.2035, 215.8445, 518.014, 533.8878, 598.3142, 662.296, 780.8052, 820.2902, 932.2798, 966.5122, 1017.8203, 1113.7321, 1141.1788, 1193.1011, 1253.9877, 1297.6325, 1388.3126, 1505.1572, 2235.8788, 3116.4207, 3142.2544, 3207.6834, 3502.9745, 3504.4913 ]
C#CC1CN1
InChI=1S/C4H5N/c1-2-4-3-5-4/h1,4-5H,3H2
17.05252
3.4088
3.26202
1.2763
45.22
-0.2422
0.0322
0.2744
408.3613
0.079399
-210.001565
-209.996559
-209.995615
-210.029132
17.704
C#CC1CN1
-0.4086
0.301766
0.626986
4.643004
1
1
0
0
0
0
0
0
4
0
1
0
9
[ "C", "C", "C", "C", "O", "H", "H", "H", "H" ]
[ [ 0.0172494265, -1.1863973557, -0.0328792108 ], [ 0.0192685813, 0.0140484544, 0.0226989053 ], [ -0.0106977409, 1.4510801859, 0.0703490806 ], [ 0.5219731603, 2.1992195643, 1.2265478926 ], [ 1.2466606766, 2.1420974463, 0.0055683506 ], [ 0.0228731533, -2.2475799493, -0.0787438088 ], [ -0.8009894725, 1.9193639951, -0.5151192469 ], [ 0.0866399781, 3.1662435153, 1.4751608867 ], [ 0.9541532273, 1.6446770737, 2.0570240008 ] ]
[ -0.436292, 0.329878, -0.099981, -0.15838, -0.213429, 0.206066, 0.121604, 0.122293, 0.128241 ]
[ 207.003, 215.1955, 518.062, 541.6298, 623.1824, 672.4801, 792.1173, 847.3313, 950.893, 1052.5797, 1097.1259, 1156.7, 1165.4528, 1280.2753, 1402.2216, 1519.5429, 2243.2574, 3087.2872, 3118.5658, 3181.9964, 3502.9464 ]
C#CC1CO1
InChI=1S/C4H4O/c1-2-4-3-5-4/h1,4H,3H2
18.6968
3.40509
3.26056
1.7013
41.39
-0.265
0.0189
0.2839
397.8388
0.066467
-229.879598
-229.87469
-229.873746
-229.907107
16.924
C#CC1CO1
0.0184
0.287755
0.672526
4.651333
1
1
0
0
0
0
0
0
4
0
1
0
10
[ "N", "C", "C", "C", "C", "H", "H", "H", "H", "H" ]
[ [ 0.0045856436, -1.140248911, -0.0129089632 ], [ 0.0034632695, 0.0167168021, 0.0035328763 ], [ 0.004691368, 1.4526385697, 0.0249553685 ], [ 0.4966734285, 2.1823477846, 1.2649258373 ], [ 1.3286572955, 2.2004032595, 0.0204066019 ], [ -0.8182333936, 1.9032920672, -0.5186815433 ], [ -0.0449529607, 3.0780793099, 1.5450421335 ], [ 0.8305372055, 1.5725331749, 2.0954320607 ], [ 2.2318146028, 1.6029755367, -0.0006267607 ], [ 1.3683789311, 3.1087578365, -0.5690615511 ] ]
[ -0.330297, 0.273373, -0.137849, -0.248984, -0.248976, 0.135622, 0.133467, 0.145084, 0.145084, 0.133477 ]
[ 215.7946, 219.6017, 534.4661, 558.8798, 754.9982, 811.5006, 827.4371, 902.8445, 964.4639, 1072.2362, 1091.3924, 1115.4931, 1137.9329, 1201.75, 1218.8648, 1379.7574, 1470.031, 1499.6585, 2354.4881, 3149.3908, 3152.7371, 3175.0242, 3234.9288, 3249.2602 ]
N#CC1CC1
InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2
15.97776
3.43771
3.25625
4.1966
43.5
-0.2931
0.0289
0.322
407.3682
0.080403
-210.071468
-210.066701
-210.065757
-210.098937
16.544
N#CC1CC1
0.91998
0.412982
-1.001301
2.746199
1
1
0
0
0
0
0
0
4
0
1
0
9
[ "N", "C", "C", "C", "N", "H", "H", "H", "H" ]
[ [ 0.0403173174, -1.1340139691, -0.0084699147 ], [ 0.0115557703, 0.02223935, 0.0174863714 ], [ -0.0067109047, 1.4626289343, 0.0340468616 ], [ 0.5109397061, 2.1731755602, 1.2435582082 ], [ 1.268089053, 2.2088348485, -0.0065754944 ], [ -0.8072442369, 1.9100063644, -0.5467797499 ], [ 0.0458313763, 3.1117757632, 1.5282827017 ], [ 0.8707891219, 1.5624535534, 2.0658828574 ], [ 2.0495784667, 1.5586235551, 0.0317800287 ] ]
[ -0.321912, 0.274076, -0.123267, -0.21964, -0.296063, 0.144808, 0.142208, 0.14337, 0.256419 ]
[ 217.9572, 228.7223, 548.4027, 570.143, 778.9816, 833.4771, 923.2195, 963.3706, 1020.34, 1116.6579, 1139.4887, 1190.8963, 1255.7593, 1295.8744, 1385.1475, 1507.3612, 2353.3465, 3123.3784, 3163.6369, 3216.4465, 3509.5448 ]
N#CC1CN1
InChI=1S/C3H4N2/c4-1-3-2-5-3/h3,5H,2H2
17.10357
3.50921
3.35299
2.8377
40.21
-0.2775
0.0076
0.2851
386.5557
0.069125
-226.107205
-226.102575
-226.10163
-226.134578
15.572
N#CC1CN1
-0.51822
0.388167
0.192736
4.164683
1
1
0
0
0
0
0
0
4
0
1
0
8
[ "N", "C", "C", "C", "O", "H", "H", "H" ]
[ [ 0.0100907197, -1.1375395251, -0.0333392076 ], [ 0.0130461205, 0.0170767338, 0.0122034627 ], [ -0.0157395589, 1.4636486592, 0.0611017856 ], [ 0.5235950315, 2.1850501482, 1.2303475744 ], [ 1.2431932456, 2.1308643898, 0.0050186601 ], [ -0.8111378687, 1.9196432626, -0.5247623768 ], [ 0.0943939324, 3.1518747589, 1.4858890383 ], [ 0.9500694278, 1.6147856126, 2.0523049032 ] ]
[ -0.310451, 0.288802, -0.059983, -0.152317, -0.198805, 0.147319, 0.138533, 0.1469 ]
[ 221.7855, 231.4911, 546.6417, 573.18, 789.9084, 870.4044, 939.2279, 1048.9021, 1093.8392, 1160.3734, 1165.9709, 1278.754, 1400.0466, 1520.4124, 2364.4783, 3099.0957, 3140.5521, 3197.1357 ]
N#CC1CO1
InChI=1S/C3H3NO/c4-1-3-2-5-3/h3H,2H2
18.70863
3.50788
3.35304
3.6533
36.45
-0.3077
-0.0072
0.3004
376.0875
0.056139
-245.983375
-245.978827
-245.977883
-246.010694
14.866
N#CC1CO1
-0.09122
0.372507
-0.189621
4.036574
1
1
0
0
0
0
0
0
4
0
1
0
11
[ "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0755901341, 0.0231946052, -0.2304785675 ], [ 0.0426801281, 1.1720380007, 0.114793331 ], [ 1.2991656936, 1.9499353681, 0.077156122 ], [ 1.2041332295, 3.4414049085, -0.2189148146 ], [ 1.5232060172, 2.9928783831, 1.1649378427 ], [ -0.8310239595, 1.7515015456, 0.5037649694 ], [ 2.1599511863, 1.4077687304, -0.2970291468 ], [ 1.9914869516, 3.8639902891, -0.8316673826 ], [ 0.2167918268, 3.8480352446, -0.4119644526 ], [ 0.7558460568, 3.0902916265, 1.9259418693 ], [ 2.5367838037, 3.0974404882, 1.5333080597 ] ]
[ -0.266724, 0.171066, -0.068169, -0.26216, -0.26216, 0.059684, 0.108837, 0.132265, 0.127553, 0.127551, 0.132259 ]
[ 135.2342, 287.6358, 331.7599, 501.3439, 775.3211, 832.7866, 848.0542, 882.7873, 952.199, 1046.1844, 1064.5258, 1089.6378, 1131.2064, 1185.9831, 1203.0879, 1215.9116, 1341.7619, 1441.0036, 1468.1663, 1498.0906, 1825.7515, 2827.1748, 3138.1123, 3140.5721, 3186.1632, 3219.969, 3234.7344 ]
O=CC1CC1
InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2
16.01056
3.17029
3.01951
3.147
44.1
-0.2486
-0.0157
0.2329
436.2586
0.090683
-231.145151
-231.140101
-231.139157
-231.173071
17.457
O=CC1CC1
0.5953
0.412636
1.671594
2.686288
1
1
0
0
0
0
0
0
4
1
0
0
10
[ "O", "C", "C", "C", "N", "H", "H", "H", "H", "H" ]
[ [ -0.1067522688, 0.2689337451, 0.6057961106 ], [ 0.1092672367, 1.1676152927, -0.174921634 ], [ 1.279073675, 2.0782343341, -0.0588467453 ], [ 1.496448939, 2.7013959092, 1.2927537232 ], [ 2.3836126925, 1.6552095598, 0.815424058 ], [ -0.5696452368, 1.3625356471, -1.0315900759 ], [ 1.5581001544, 2.6326128995, -0.9500281947 ], [ 1.9254436948, 3.698065062, 1.3385645979 ], [ 0.769094471, 2.4619330341, 2.0635464902 ], [ 2.1010635423, 0.7682690363, 1.2350124001 ] ]
[ -0.270844, 0.144862, -0.0827, -0.210983, -0.295856, 0.088527, 0.107565, 0.132103, 0.13618, 0.251146 ]
[ 162.1934, 267.1505, 330.6872, 721.559, 813.0115, 836.0463, 913.151, 957.3105, 999.3503, 1075.0216, 1118.2239, 1130.4251, 1175.9704, 1287.4002, 1315.141, 1387.7459, 1420.0859, 1497.7441, 1800.806, 2913.8992, 3113.8738, 3159.982, 3208.4935, 3461.1191 ]
O=CC1CN1
InChI=1S/C3H5NO/c5-2-3-1-4-3/h2-4H,1H2
12.11336
4.15999
3.92501
2.03
40.19
-0.2639
-0.0381
0.2258
363.3567
0.079887
-247.184334
-247.179519
-247.178575
-247.211988
16.144
O=CC1CN1
-0.8429
0.323062
1.969388
4.204059
1
1
0
0
0
0
0
0
4
1
0
0
9
[ "O", "C", "C", "C", "O", "H", "H", "H", "H" ]
[ [ -0.2976124505, 0.2910686556, -0.6541451419 ], [ 0.2235951999, 0.8592614009, 0.2696931621 ], [ 1.4400654976, 1.7160416305, 0.1450542826 ], [ 1.5035752587, 2.9696515097, 0.9280962738 ], [ 2.2249055359, 1.8227157868, 1.3373455835 ], [ -0.1633505761, 0.7954801678, 1.3117030676 ], [ 1.9902548349, 1.6391287398, -0.7904937097 ], [ 2.0953131091, 3.7929567254, 0.5322167199 ], [ 0.6657525704, 3.2517327136, 1.5646414621 ] ]
[ -0.242607, 0.152, -0.010013, -0.165834, -0.211613, 0.089228, 0.122868, 0.136165, 0.129806 ]
[ 134.554, 298.486, 348.1861, 506.4317, 857.9446, 863.7108, 901.2085, 1019.7938, 1092.3176, 1145.3567, 1154.4367, 1171.3332, 1251.5923, 1346.703, 1426.6666, 1520.3876, 1833.1077, 2887.9115, 3087.6852, 3146.7888, 3180.3615 ]
O=CC1CO1
InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2
18.45912
3.25271
3.1231
2.3951
36.8
-0.2636
-0.0418
0.2217
402.0419
0.066465
-267.060326
-267.055484
-267.05454
-267.088115
15.818
O=CC1CO1
-0.4159
0.310908
1.746164
4.020076
1
1
0
0
0
0
0
0
4
1
0
0
10
[ "O", "C", "N", "C", "C", "H", "H", "H", "H", "H" ]
[ [ 0.1187092073, 0.0583466843, -0.2399097795 ], [ 0.092307929, 1.2269551757, 0.0555876736 ], [ 1.1703379325, 1.9456088998, 0.5475196916 ], [ 2.5138543811, 1.8187559902, 0.0370699209 ], [ 1.7533640679, 3.1079184567, -0.0976265635 ], [ -0.8274406609, 1.8426206433, 0.0276183046 ], [ 3.2999957883, 1.7363704256, 0.781619353 ], [ 2.6468802841, 1.2064193009, -0.8505264931 ], [ 1.3892000629, 3.375258836, -1.0867839591 ], [ 1.9860141977, 3.9475352875, 0.5511815315 ] ]
[ -0.281297, 0.140761, -0.050011, -0.209996, -0.226877, 0.085561, 0.133359, 0.142285, 0.133787, 0.132429 ]
[ 140.1864, 254.0212, 323.3477, 626.9185, 810.439, 820.0031, 972.5691, 1025.2669, 1052.9716, 1080.0961, 1130.2643, 1135.1489, 1173.0152, 1173.729, 1388.7339, 1417.9564, 1496.3071, 1524.7873, 1806.0535, 2951.8631, 3108.214, 3119.8438, 3194.692, 3211.7467 ]
O=CN1CC1
InChI=1S/C3H5NO/c5-3-4-1-2-4/h3H,1-2H2
14.7497
3.94953
3.42803
3.2517
40.77
-0.2555
-0.0013
0.2542
383.6013
0.079595
-247.192524
-247.187626
-247.186682
-247.22031
16.197
O=CN1CC1
-0.5416
0.300027
-0.715001
2.743813
1
1
0
0
0
0
0
0
4
1
0
0
15
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1523109297, 1.4792047744, 0.1084939203 ], [ -0.1648107895, -0.0017525401, -0.127743154 ], [ 0.5826050755, -0.5865867173, -1.3080946629 ], [ 1.9882595853, -1.1078871699, -1.1388500777 ], [ 0.8497792235, -2.0667655777, -1.3951034368 ], [ 1.2207143171, 1.6269312144, 0.297567467 ], [ -0.1143763408, 2.0835523866, -0.7657223833 ], [ -0.400830387, 1.8741898179, 0.9665278778 ], [ 0.0819498889, -0.5792424723, 0.7729855292 ], [ -1.245196341, -0.1259050848, -0.2806764896 ], [ 0.3786099457, -0.0887850521, -2.2538720463 ], [ 2.708447899, -0.9381205772, -1.9317081811 ], [ 2.4164053818, -1.088711473, -0.1414114299 ], [ 0.518015036, -2.6895310598, -0.570310384 ], [ 0.7908821959, -2.5499501091, -2.3642880386 ] ]
[ -0.369694, -0.187476, 0.054855, -0.254122, -0.274098, 0.1169, 0.112233, 0.108518, 0.090324, 0.094811, 0.076887, 0.107848, 0.107334, 0.107649, 0.108032 ]
[ 103.9984, 218.6114, 234.4598, 362.6903, 434.3174, 752.9758, 770.0201, 817.2722, 828.0736, 906.6036, 939.2944, 991.7545, 1037.5266, 1060.4112, 1075.5638, 1111.6812, 1143.5431, 1197.9064, 1214.1044, 1228.0537, 1297.8527, 1343.2206, 1408.1199, 1418.742, 1468.4519, 1484.0177, 1498.2459, 1506.8461, 1508.326, 3012.095, 3030.7327, 3042.5219, 3097.0816, 3103.6775, 3125.8149, 3125.916, 3131.8716, 3203.2429, 3218.6387 ]
CCC1CC1
InChI=1S/C5H10/c1-2-5-3-4-5/h5H,2-4H2,1H3
11.92252
3.07744
2.77702
0.095
52.9
-0.2723
0.0986
0.3709
514.3053
0.137725
-196.40532
-196.399392
-196.398448
-196.434166
21.364
CCC1CC1
1.8064
0.44105
0.211541
1.704925
1
1
0
0
0
0
0
0
5
0
0
0
13
[ "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1555256512, 1.4717625365, -0.070392474 ], [ -0.1921747409, -0.0097229333, 0.1159686867 ], [ 0.4856364953, -0.6069198749, 1.3249774402 ], [ 0.9899240539, -1.9846225731, 1.3525597864 ], [ 1.8854760179, -0.8815179215, 1.2013589486 ], [ 1.2361756597, 1.5996931468, -0.1828494552 ], [ -0.3319453512, 1.8838251473, -0.9587180526 ], [ -0.1647733686, 2.0658908408, 0.7925551276 ], [ -1.2777432531, -0.1320722476, 0.2248800535 ], [ 0.1067785056, -0.5797214473, -0.7711069788 ], [ 0.2159106622, -0.1521927839, 2.2813240242 ], [ 1.0619355863, -2.5213585012, 2.2978191121 ], [ 0.8731618418, -2.6150805386, 0.4714341812 ] ]
[ -0.374734, -0.20353, 0.118745, -0.1813, -0.236503, 0.134962, 0.113764, 0.114804, 0.099842, 0.103754, 0.086909, 0.112262, 0.111027 ]
[ 101.9317, 219.9693, 239.7758, 401.5138, 471.9162, 752.2264, 806.7544, 857.7642, 942.4178, 964.1726, 1029.9981, 1064.9482, 1126.0445, 1159.1847, 1169.9623, 1186.8846, 1294.7326, 1296.6311, 1344.9491, 1409.5925, 1449.7791, 1473.0036, 1499.5598, 1508.1928, 1531.6541, 3025.2276, 3036.5301, 3063.7842, 3078.5272, 3085.183, 3105.2971, 3117.1547, 3163.8459 ]
CCC1CO1
InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3
13.16352
3.25269
2.93666
1.7468
45.95
-0.2623
0.0976
0.3599
471.3094
0.113861
-232.328175
-232.322501
-232.321557
-232.356864
19.579
CCC1CO1
0.7952
0.417175
0.509308
2.913001
1
1
0
0
0
0
0
0
5
0
0
0
14
[ "C", "C", "N", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1818156289, 1.4736209082, 0.0737659409 ], [ -0.1918358624, 0.0040433311, -0.0970084801 ], [ 0.499614032, -0.578513183, -1.2435461063 ], [ 1.8165591414, -1.1478015431, -0.9778058419 ], [ 0.644946899, -2.0283209372, -1.2432828952 ], [ 1.252530291, 1.584850701, 0.2740559224 ], [ -0.0512781824, 2.0361142862, -0.8346765216 ], [ -0.3668214893, 1.9179612568, 0.9098979536 ], [ 0.0252752989, -0.5503888867, 0.8354923063 ], [ -1.2693436364, -0.0906607865, -0.2783714283 ], [ 2.5710779243, -0.9825077745, -1.7415805419 ], [ 2.1887577672, -1.1160589363, 0.0457130636 ], [ 0.2408201869, -2.5831151417, -0.397398117 ], [ 0.5257109509, -2.5176572543, -2.2059181247 ] ]
[ -0.372178, -0.111998, -0.054447, -0.217056, -0.218398, 0.116842, 0.127182, 0.110809, 0.075085, 0.1023, 0.115067, 0.106014, 0.105906, 0.11487 ]
[ 115.8655, 229.3428, 254.1665, 382.1496, 464.9094, 735.4807, 804.3262, 832.6971, 894.199, 950.7078, 1021.4145, 1052.7218, 1103.8539, 1111.9067, 1115.6133, 1151.2781, 1181.8432, 1214.0469, 1307.365, 1322.6785, 1386.1078, 1410.4233, 1486.3043, 1489.1924, 1493.4573, 1507.7413, 1523.812, 2923.9983, 3039.0349, 3045.9219, 3088.9132, 3093.8914, 3107.9897, 3118.9398, 3172.9618, 3187.3837 ]
CCN1CC1
InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3
12.65097
3.37781
3.01126
1.0617
50.07
-0.2299
0.095
0.3249
474.34
0.126034
-212.439286
-212.433577
-212.432633
-212.467838
20.247
CCN1CC1
0.3219
0.402268
-2.108438
1.520537
1
1
0
0
0
0
0
0
5
0
0
0
13
[ "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.2533142946, 1.213474707, 0.1157834484 ], [ 0.5103751942, 0.0542204424, -0.1454864689 ], [ 0.9522174589, -0.5747157439, 1.0149177352 ], [ 0.0327418325, -1.5344601753, 1.7288946691 ], [ 1.2111817604, -2.0413708562, 0.9178378943 ], [ 0.3304731178, 1.9693252771, 0.6635427447 ], [ -0.5495380807, 1.6293680624, -0.8502224175 ], [ -1.1550223997, 0.9838715743, 0.701903517 ], [ 1.6244219374, 0.0316146112, 1.6249837713 ], [ 0.0743375034, -1.5962027746, 2.8108395146 ], [ -0.9530954585, -1.6765787164, 1.3002594762 ], [ 0.9888364237, -2.5054754174, -0.0361017245 ], [ 2.0694324452, -2.4521709307, 1.4372243001 ] ]
[ -0.230793, -0.234086, 0.152979, -0.287031, -0.285657, 0.103863, 0.125421, 0.107006, 0.08005, 0.110914, 0.11859, 0.125586, 0.113157 ]
[ 120.3004, 200.0695, 258.8696, 402.5659, 481.1206, 750.3864, 814.8384, 818.9178, 954.7771, 971.3818, 1047.3968, 1071.1901, 1097.1865, 1128.4494, 1173.1086, 1185.2151, 1193.4656, 1234.0011, 1257.0692, 1391.2331, 1453.379, 1476.0861, 1486.0959, 1501.1197, 1510.8264, 2979.671, 3029.7657, 3082.4817, 3116.2325, 3135.0191, 3142.5352, 3219.8122, 3235.0583 ]
COC1CC1
InChI=1S/C4H8O/c1-5-4-2-3-4/h4H,2-3H2,1H3
13.06284
3.49477
3.12333
1.0906
46.29
-0.244
0.0955
0.3395
452.0432
0.113725
-232.3174
-232.311743
-232.310798
-232.345925
19.738
COC1CC1
0.7952
0.444797
0.439529
1.999891
1
1
0
0
0
0
0
0
5
0
0
0
13
[ "O", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0446437221, 1.308418401, -0.4475474115 ], [ -0.0060264355, -0.0001995661, 0.1071265457 ], [ -1.3968291355, -0.5723095897, 0.0812156033 ], [ -1.9221911992, -1.2110868831, -1.1773227549 ], [ -1.5881700991, -2.0667539759, 0.0190313119 ], [ 0.8236153009, 1.7059844898, -0.3329587431 ], [ 0.6684980171, -0.6575817589, -0.4675628037 ], [ 0.3690138622, 0.0228913473, 1.1433538301 ], [ -2.1132738008, -0.0125293695, 0.6754762949 ], [ -2.9657195127, -1.0633910488, -1.4312867619 ], [ -1.2581213521, -1.2529536937, -2.0342213031 ], [ -0.7023617508, -2.6915672844, -0.0343169873 ], [ -2.4012373123, -2.5028530879, 0.5883979096 ] ]
[ -0.420118, -0.087374, 0.045628, -0.245074, -0.272822, 0.2838, 0.077164, 0.084352, 0.088325, 0.11182, 0.113657, 0.108955, 0.111687 ]
[ 107.3157, 235.1337, 256.2321, 357.7389, 471.8337, 769.4199, 804.36, 841.4321, 916.0323, 951.8392, 1010.7352, 1059.2218, 1072.1065, 1079.4827, 1135.6014, 1182.1942, 1195.9179, 1222.2659, 1254.0023, 1285.201, 1387.0438, 1468.916, 1471.488, 1505.3549, 1519.5343, 2952.6332, 2981.8454, 3130.6158, 3136.6336, 3151.4897, 3208.9643, 3224.6202, 3824.7735 ]
OCC1CC1
InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2
12.75002
3.20516
2.88061
1.3201
46.01
-0.2601
0.079
0.339
468.6229
0.1143
-232.324966
-232.319256
-232.318312
-232.35363
20.059
OCC1CC1
0.3887
0.474736
0.856336
1.941791
1
1
0
0
0
0
0
0
5
0
0
0
12
[ "O", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0254570301, 1.2789874028, 0.4623293155 ], [ 0.0003579821, -0.0085628788, -0.1361736708 ], [ -1.3946157441, -0.5711882844, -0.1118587242 ], [ -1.5889895139, -2.0351274963, 0.0324216028 ], [ -1.9497013334, -1.1251108799, 1.1305140799 ], [ 0.8401644492, 1.6816930883, 0.3462455575 ], [ 0.3558776712, 0.0427862923, -1.178085656 ], [ 0.6765178497, -0.6908748039, 0.4080094583 ], [ -2.1163139088, 0.0001380094, -0.6917138281 ], [ -2.4276342037, -2.5236082069, -0.4550515016 ], [ -0.7035636032, -2.6585481978, 0.1351985964 ], [ -1.2303073851, -1.1387425849, 1.8501580003 ] ]
[ -0.416367, -0.098887, 0.050615, -0.246513, -0.303774, 0.288059, 0.092193, 0.07597, 0.099123, 0.120109, 0.107846, 0.231624 ]
[ 101.6107, 245.6796, 258.5862, 389.5027, 496.0898, 788.1371, 835.2292, 930.7687, 941.8684, 1004.7162, 1044.6708, 1075.4529, 1119.6227, 1152.9003, 1209.3644, 1241.6235, 1252.5731, 1284.3027, 1312.4228, 1395.5611, 1472.1171, 1508.611, 1514.1813, 2947.6886, 2985.3971, 3104.6703, 3135.4452, 3189.9119, 3492.7683, 3827.6562 ]
OCC1CN1
InChI=1S/C3H7NO/c5-2-3-1-4-3/h3-5H,1-2H2
13.52261
3.29848
2.97514
2.9395
42.64
-0.2436
0.0677
0.3113
445.0397
0.103108
-248.364357
-248.358808
-248.357864
-248.392932
19.038
OCC1CN1
-1.0495
0.388826
1.797563
3.469585
1
1
0
0
0
0
0
0
5
0
0
0
11
[ "O", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1016120415, 1.3183485284, 0.249826405 ], [ 0.065577787, -0.016445706, -0.2227958214 ], [ -1.3417838251, -0.5556321339, -0.2434382662 ], [ -1.6519831288, -1.9361664259, 0.1430348586 ], [ -1.8820427052, -0.8590319527, 1.0523646458 ], [ -0.2997842252, 1.3123358697, 1.1263046417 ], [ 0.4782096418, 0.0041471852, -1.2374778982 ], [ 0.6968646172, -0.6815174154, 0.3868694731 ], [ -2.0365002346, -0.0265904302, -0.8967491212 ], [ -2.5466832563, -2.4167562584, -0.2494616087 ], [ -0.8442285623, -2.6140506107, 0.4164180215 ] ]
[ -0.417496, -0.074521, 0.071229, -0.175311, -0.240846, 0.29345, 0.113405, 0.091453, 0.10235, 0.119752, 0.116535 ]
[ 92.8463, 242.7899, 373.9285, 426.7768, 514.5581, 786.546, 863.1315, 942.6686, 960.5449, 1073.4402, 1092.7637, 1132.5653, 1161.2805, 1169.1176, 1234.3417, 1288.3075, 1357.6287, 1412.5979, 1453.6832, 1489.8522, 1529.4329, 2986.9636, 3072.0837, 3085.2867, 3113.1627, 3171.7926, 3800.393 ]
OCC1CO1
InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2
13.91383
3.41925
3.06432
1.7822
38.7
-0.2641
0.0777
0.3418
424.287
0.090736
-268.248806
-268.243491
-268.242547
-268.277228
18.033
OCC1CO1
-0.6225
0.420216
1.737658
3.034666
1
1
0
0
0
0
0
0
5
0
0
0
13
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0474187686, 1.4887357829, -0.2261645042 ], [ 1.4641697049, 1.9426685213, 0.2166371531 ], [ 2.190576053, 0.6354920289, 0.4336723361 ], [ 1.3613344742, -0.4063998936, 0.4361186948 ], [ -0.0760040732, 0.0075334253, 0.2211808455 ], [ -0.7453698189, 2.1206738766, 0.1817585925 ], [ -0.0261549233, 1.5447324117, -1.3167238164 ], [ 1.9493520822, 2.5832509491, -0.5288137808 ], [ 1.4361414354, 2.5273951405, 1.1474653293 ], [ 3.2606717776, 0.584053642, 0.6035495893 ], [ 1.6519790907, -1.4371714668, 0.6082954283 ], [ -0.6499765843, -0.0936859413, 1.1536196532 ], [ -0.5930787669, -0.6111596266, -0.5213133305 ] ]
[ -0.19648, -0.239135, -0.050979, -0.050976, -0.239135, 0.095161, 0.103808, 0.099646, 0.102632, 0.08659, 0.08659, 0.102632, 0.099646 ]
[ 134.5259, 391.7622, 616.9771, 721.0133, 781.0543, 818.5713, 893.1075, 906.067, 919.9505, 975.8257, 977.4613, 1039.155, 1072.3187, 1131.0482, 1148.2152, 1224.5223, 1230.1793, 1306.8642, 1318.0757, 1329.9484, 1380.3719, 1482.9001, 1488.3955, 1506.6514, 1688.3233, 3003.0518, 3003.723, 3041.9946, 3049.2965, 3061.7026, 3101.0062, 3177.4367, 3203.4919 ]
C1CC=CC1
InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2
7.29736
7.21425
3.92627
0.1413
50.34
-0.2335
0.0325
0.2661
375.5096
0.116471
-195.226072
-195.221411
-195.220467
-195.253489
17.052
C1=CCCC1
1.7265
0.379082
0.805353
2.733715
1
0
0
1
0
0
0
0
4
1
0
0
10
[ "C", "C", "N", "C", "O", "H", "H", "H", "H", "H" ]
[ [ -0.0124700737, 1.4233355053, -0.0659022493 ], [ 1.4970006666, 1.7592627927, 0.0625052858 ], [ 2.1373234325, 0.4803077335, 0.4259543641 ], [ 1.1993059856, -0.3673823254, 0.4850232722 ], [ -0.0783805865, 0.0062769814, 0.2332696776 ], [ -0.6438209952, 1.9517757918, 0.6533935209 ], [ -0.4137093707, 1.5769741375, -1.0712080189 ], [ 1.9256608534, 2.1347816661, -0.8720894924 ], [ 1.6975885142, 2.5063024524, 0.83705427 ], [ 1.3148879739, -1.4177357254, 0.7287326101 ] ]
[ -0.102541, -0.176775, -0.258782, 0.1296, -0.219055, 0.122029, 0.12203, 0.120654, 0.120655, 0.142185 ]
[ 107.7971, 502.4707, 736.5558, 827.8914, 882.7405, 952.0219, 961.7937, 968.7859, 976.5585, 1124.4537, 1126.5352, 1216.1779, 1247.802, 1312.9856, 1325.2588, 1378.4061, 1501.6248, 1525.3766, 1713.5197, 3046.4288, 3059.6781, 3075.9243, 3108.4033, 3217.5891 ]
C1CN=CO1
InChI=1S/C3H5NO/c1-2-5-3-4-1/h3H,1-2H2
8.50694
8.12007
4.38248
1.6299
38.7
-0.2479
0.0241
0.272
315.6279
0.081779
-247.215049
-247.210764
-247.20982
-247.242343
14.168
C1=NCCO1
0.0449
0.394988
0.106209
4.642038
1
0
0
1
0
0
0
0
4
1
0
0
11
[ "C", "O", "C", "C", "C", "H", "H", "H", "H", "H", "H" ]
[ [ -0.03011411, 1.5109276859, 0.0942060003 ], [ 1.2825186758, 1.9340931369, -0.266725408 ], [ 2.0913590796, 0.8060024409, -0.5915842945 ], [ 1.1956578032, -0.3875384802, -0.4119575005 ], [ -0.0085807235, 0.0126091084, -0.0226718092 ], [ -0.2649744611, 1.850434826, 1.1158682909 ], [ -0.7706451678, 1.9751937612, -0.5768328905 ], [ 2.4667640035, 0.8994666897, -1.6233590137 ], [ 2.9725288281, 0.7746734875, 0.0693070421 ], [ 1.5229761723, -1.405033834, -0.5847611489 ], [ -0.86863453, -0.6103437025, 0.188355982 ] ]
[ -0.100148, -0.261505, -0.100148, -0.081308, -0.081308, 0.10391, 0.103907, 0.103907, 0.10391, 0.104392, 0.104392 ]
[ 120.7481, 398.644, 689.5516, 757.3519, 812.9442, 918.7674, 919.8801, 958.6095, 992.4632, 1032.0897, 1059.4198, 1119.166, 1121.9213, 1174.7642, 1223.9239, 1328.7725, 1370.7672, 1395.8344, 1515.291, 1528.6186, 1694.201, 2966.43, 2974.0135, 2983.1696, 2985.9609, 3205.4561, 3230.2506 ]
C1OCC=C1
InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2
8.03792
7.90647
4.19499
1.5715
43.73
-0.2303
0.0188
0.2491
336.0014
0.092218
-231.142581
-231.138099
-231.137155
-231.169932
15.461
C1=CCOC1
0.5728
0.378535
0.923183
3.708521
1
0
0
1
0
0
0
0
4
1
0
0
15
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.020041479, 1.5448408219, 0.0135384348 ], [ 1.4623812684, 1.9874082336, -0.0062924985 ], [ 2.2219481313, 0.7931144527, 0.5926593558 ], [ 1.4952739389, -0.4168584143, -0.015777431 ], [ 0.0009792426, -0.0141956023, -0.0003020409 ], [ -0.5115711747, 1.9079637444, 0.9218080702 ], [ -0.5793906741, 1.9598986791, -0.8295293176 ], [ 1.7942144517, 2.146865564, -1.0396304332 ], [ 1.6323032747, 2.9239824519, 0.5327279978 ], [ 3.2939786064, 0.8084334434, 0.374299383 ], [ 2.1108811551, 0.7875827274, 1.6848969469 ], [ 1.8355057348, -0.5622821554, -1.0484154844 ], [ 1.6876826306, -1.3516019846, 0.5187912689 ], [ -0.4893660064, -0.4073405887, 0.8959753627 ], [ -0.5388599803, -0.428200053, -0.8564725544 ] ]
[ -0.188019, -0.184786, -0.185551, -0.184804, -0.188155, 0.096422, 0.093923, 0.094313, 0.089655, 0.089472, 0.092883, 0.094399, 0.089712, 0.096434, 0.094101 ]
[ 19.8405, 261.4735, 547.4161, 617.3997, 767.2522, 821.4729, 868.9235, 886.5333, 903.7354, 911.1811, 969.6578, 1000.4862, 1038.7119, 1054.5947, 1176.8543, 1209.8075, 1220.3918, 1240.9854, 1283.5815, 1308.7403, 1323.7743, 1342.5785, 1351.9725, 1354.38, 1486.5025, 1491.287, 1496.0141, 1497.9037, 1522.1264, 3022.4157, 3029.1918, 3033.2803, 3042.0493, 3054.5786, 3073.1335, 3082.7331, 3087.0433, 3088.0757, 3103.7368 ]
C1CCCC1
InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2
6.46711
6.46539
3.72933
0.001
52
-0.3078
0.0844
0.3922
414.0869
0.140316
-196.432825
-196.427608
-196.426663
-196.462198
18.624
C1CCCC1
1.9505
0.408362
-0.046943
1
1
0
0
1
0
0
0
0
5
0
0
0
13
[ "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0202436939, 1.5405305366, -0.1184050162 ], [ 1.4544596004, 1.9654364526, 0.1225907572 ], [ 2.1703915912, 0.6245355321, 0.3948945057 ], [ 1.3608153047, -0.3747536967, -0.2036854858 ], [ 0.0198515941, 0.0074533171, 0.0564609516 ], [ -0.7150845135, 2.01093915, 0.5816352389 ], [ -0.3399021984, 1.806867967, -1.1288242101 ], [ 1.8672566964, 2.4535776572, -0.7635656018 ], [ 1.5618579841, 2.6588741615, 0.9603096156 ], [ 3.1687379635, 0.5566981179, -0.0446422617 ], [ 2.2582398537, 0.447768829, 1.4800898419 ], [ -0.2662268182, -0.2712262841, 1.0847078145 ], [ -0.6259699639, -0.5361479304, -0.6377205999 ] ]
[ -0.213587, -0.214419, -0.069017, -0.236497, -0.069315, 0.10148, 0.108807, 0.108782, 0.10164, 0.106399, 0.084737, 0.084584, 0.106406 ]
[ 34.5198, 271.9271, 645.6614, 654.0204, 798.8157, 867.255, 907.9293, 935.9067, 944.3117, 966.6962, 1048.7649, 1111.772, 1152.824, 1215.3474, 1229.527, 1262.7421, 1268.4684, 1309.1247, 1319.0699, 1362.5685, 1403.8891, 1488.9387, 1504.6576, 1508.8692, 1527.3209, 2959.2496, 2965.9047, 3060.4583, 3070.499, 3088.2452, 3095.1047, 3102.2408, 3120.5003 ]
C1CCOC1
InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2
7.13328
6.90764
3.97481
1.465
45.06
-0.2479
0.0825
0.3304
374.1439
0.116649
-232.351764
-232.346824
-232.34588
-232.380488
16.873
C1CCOC1
0.7968
0.410938
-0.789525
2.026278
1
0
0
1
0
0
0
0
5
0
0
0
11
[ "C", "C", "O", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0077793097, 1.3950029825, -0.045978921 ], [ 1.4693665447, 1.8749690243, 0.1182560815 ], [ 2.2208235984, 0.6703219304, 0.2542775287 ], [ 1.3334756339, -0.3973860484, 0.0033033335 ], [ 0.0530047171, 0.0395523163, 0.3758065371 ], [ -0.7061156037, 1.9298117903, 0.5837023242 ], [ -0.3172207006, 1.4672020123, -1.0946359937 ], [ 1.8106462782, 2.4510281259, -0.7507605616 ], [ 1.6158424516, 2.4794551647, 1.019622838 ], [ 1.3561304674, -0.6733921441, -1.0682493528 ], [ 1.6130111632, -1.2564323741, 0.6199154961 ] ]
[ -0.106533, -0.085112, -0.246713, 0.029584, -0.228331, 0.120969, 0.099941, 0.10346, 0.113587, 0.078927, 0.12022 ]
[ 35.5913, 272.0194, 702.5616, 743.7295, 857.7714, 941.0943, 955.9775, 989.8506, 1066.705, 1114.5429, 1158.5918, 1189.6509, 1214.0475, 1228.5289, 1266.7004, 1354.0519, 1373.1585, 1434.0366, 1515.1303, 1528.2037, 1545.8394, 2920.5048, 2992.6476, 3024.3298, 3066.8069, 3087.2732, 3109.9206 ]
C1COCO1
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
7.8609
7.51415
4.27374
1.3482
38.2
-0.2572
0.0865
0.3437
333.797
0.092697
-268.273739
-268.269015
-268.268071
-268.302293
15.172
C1COCO1
-0.0093
0.402086
-0.380975
2.908822
1
0
0
1
0
0
0
0
5
0
0
0
13
[ "C", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0215080532, 1.4593903554, 0.1004361686 ], [ 1.3350302405, 0.7482139411, -0.0678021377 ], [ 1.7535998485, 0.0937892949, 1.2547147082 ], [ 0.4080673965, -0.7075485212, 1.2635029318 ], [ 0.0191846257, -0.035262609, -0.059132725 ], [ -0.2415235003, 1.911713019, 1.0552152991 ], [ -0.3183015344, 2.0206072355, -0.764309309 ], [ 1.9956795599, 0.9658954263, -0.8985259138 ], [ 2.6202376771, -0.5636163336, 1.1550256604 ], [ 1.9315567353, 0.7772691336, 2.0920260646 ], [ 0.5723066708, -1.7832606181, 1.1683458396 ], [ -0.2695006781, -0.533645395, 2.1064468344 ], [ -0.4950666348, -0.517116149, -0.8821197614 ] ]
[ -0.262799, -0.028182, -0.218531, -0.21852, -0.028197, 0.100034, 0.107019, 0.080626, 0.101245, 0.092716, 0.101254, 0.092709, 0.080627 ]
[ 268.7587, 414.7191, 685.3204, 776.4616, 782.9181, 797.342, 907.7809, 936.6235, 944.1452, 984.4992, 993.868, 1029.9039, 1062.3981, 1084.123, 1125.1264, 1132.275, 1215.1056, 1224.8231, 1243.3119, 1261.9709, 1306.5788, 1364.8422, 1482.2242, 1484.6264, 1507.6738, 3038.6272, 3047.3247, 3092.5293, 3098.3561, 3111.4228, 3173.3296, 3180.5247, 3197.532 ]
C1C2CCC12
InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2
9.13872
6.09542
4.76786
0.2527
48.92
-0.2519
0.0987
0.3506
350.7167
0.116089
-195.179738
-195.175335
-195.174391
-195.206606
16.868
C1CC2CC12
1.4163
0.402427
1.255512
2.775956
2
1
1
0
0
0
0
0
6
0
0
0
11
[ "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H" ]
[ [ 0.006536809, 1.475643946, 0.0951861458 ], [ 1.348395753, 0.7889432589, -0.0701395763 ], [ 1.6863247747, 0.0425261467, 1.2156691477 ], [ 0.391648253, -0.6198065109, 1.2211041352 ], [ 0.0687954183, -0.0126130204, -0.0326597517 ], [ -0.2771875443, 1.9175640326, 1.0467734934 ], [ -0.3368382296, 2.0097081955, -0.785421529 ], [ 2.0304372004, 1.000717294, -0.8819477943 ], [ 2.4906545152, -0.6927446001, 1.098380317 ], [ 1.8569959156, 0.6351619401, 2.1228439109 ], [ -0.4528935754, -0.6119383325, -0.7699972888 ] ]
[ -0.285936, -0.116986, -0.07706, -0.284065, 0.116471, 0.115834, 0.114508, 0.100059, 0.108446, 0.104742, 0.103987 ]
[ 330.6568, 447.6682, 740.1801, 766.963, 805.333, 930.702, 952.0018, 971.3315, 984.8603, 1011.2616, 1048.1542, 1057.5708, 1082.6216, 1122.0241, 1162.7178, 1208.3411, 1263.8902, 1321.462, 1375.2345, 1472.2023, 1518.0566, 3020.5233, 3068.6817, 3114.0564, 3178.7358, 3203.1751, 3212.6339 ]
C1C2COC12
InChI=1S/C4H6O/c1-3-2-5-4(1)3/h3-4H,1-2H2
10.16649
6.4527
5.07931
1.7167
41.77
-0.2337
0.0853
0.319
315.0958
0.091972
-231.093096
-231.088957
-231.088013
-231.119749
15.312
C1OC2CC12
0.4051
0.400712
2.384347
3.789593
2
1
1
0
0
0
0
0
6
0
0
0
11
[ "C", "C", "C", "O", "C", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0392602399, 1.510408861, 0.0534970635 ], [ 1.5323753067, 1.5307220878, 0.0359816988 ], [ 1.5007902869, 0.001608406, -0.1059287002 ], [ 0.783892585, -0.5123442009, 1.0215991192 ], [ 0.0286013199, -0.0174537532, -0.0892888448 ], [ -0.5317924236, 1.8676447294, 0.9606974868 ], [ -0.4709947627, 2.0081617555, -0.8179865444 ], [ 1.93157189, 2.039295149, -0.8447135193 ], [ 2.0356290226, 1.9007210833, 0.9321207296 ], [ 2.2169697157, -0.6603244453, -0.5791735736 ], [ -0.6807011206, -0.6978534626, -0.5464289457 ] ]
[ -0.238336, -0.238329, 0.040966, -0.243459, 0.040959, 0.11186, 0.105965, 0.105949, 0.111874, 0.101275, 0.101277 ]
[ 286.4463, 470.1394, 736.8062, 769.3914, 843.4628, 847.2254, 907.7636, 925.0883, 963.914, 1001.1025, 1008.0419, 1085.8531, 1153.7112, 1214.7098, 1214.7387, 1239.5871, 1240.3615, 1284.5699, 1391.1041, 1464.49, 1484.9957, 3064.7361, 3072.1506, 3116.1969, 3132.3086, 3177.7804, 3193.3762 ]
C1CC2OC12
InChI=1S/C4H6O/c1-2-4-3(1)5-4/h3-4H,1-2H2
9.60877
6.57366
5.00982
1.8518
41.8
-0.2517
0.0951
0.3468
317.7261
0.091787
-231.102112
-231.097923
-231.096979
-231.128841
15.427
C1CC2OC12
0.5476
0.378992
1.910907
3.1806
2
1
1
0
0
0
0
0
6
0
0
0
9
[ "N", "C", "C", "C", "N", "H", "H", "H", "H" ]
[ [ 0.0200090461, 1.3521755338, 0.0096855469 ], [ 1.2857043783, 1.8370560482, -0.0002574543 ], [ 2.1183721575, 0.7382172413, -0.0145659838 ], [ 1.2412822933, -0.368316135, -0.0119476614 ], [ -0.0349193394, 0.0073555309, 0.0028268667 ], [ -0.8400502436, 1.8732196445, 0.0210632811 ], [ 1.4876810105, 2.8964005225, 0.0035681484 ], [ 3.1960219619, 0.7358355711, -0.0252885996 ], [ 1.4875068754, -1.4199632572, -0.020187894 ] ]
[ -0.168047, -0.027325, -0.197753, -0.002438, -0.224922, 0.275071, 0.131053, 0.104001, 0.11036 ]
[ 524.869, 639.3605, 696.6158, 764.3889, 838.3796, 898.0761, 921.9149, 941.0935, 1052.9606, 1061.9037, 1149.3468, 1185.9577, 1286.0231, 1387.4523, 1422.5181, 1484.1136, 1570.9101, 3246.0055, 3260.4039, 3279.9456, 3677.7139 ]
N1C=CC=N1
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)
9.66859
9.44683
4.77821
2.2277
39.17
-0.2438
0.0239
0.2677
284.6224
0.071284
-226.144377
-226.140644
-226.1397
-226.170637
13.255
c1cn[nH]c1
0.4097
0.468343
-1.274548
3.744235
1
0
0
1
0
0
0
0
0
0
0
5
8
[ "N", "C", "C", "N", "N", "H", "H", "H" ]
[ [ 0.0182739952, 1.3062968461, 0.0092909354 ], [ 1.2902771006, 1.7678511133, -0.0003663889 ], [ 2.0478313593, 0.6228996592, -0.014533446 ], [ 1.2126159855, -0.45465475, -0.0121499923 ], [ -0.0206913478, -0.0399538567, 0.002783092 ], [ -0.8458134205, 1.8241362515, 0.0205633403 ], [ 1.5325328382, 2.8168209459, 0.0031402487 ], [ 3.1194237895, 0.5101089307, -0.0259224092 ] ]
[ -0.143669, -0.076444, -0.049485, -0.179422, -0.112192, 0.284825, 0.148425, 0.12796 ]
[ 580.6933, 664.838, 733.3591, 781.2962, 865.1255, 954.6705, 977.0989, 1046.5778, 1108.8583, 1135.8059, 1182.3477, 1291.8931, 1378.7018, 1460.2715, 1543.8805, 3273.5377, 3295.6678, 3660.3007 ]
N1C=CN=N1
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
10.07849
9.91557
4.99818
4.2954
35.66
-0.2641
-0.0023
0.2618
266.8979
0.059084
-242.180146
-242.176561
-242.175617
-242.206312
12.248
c1c[nH]nn1
-0.1953
0.458207
-1.730615
4.557798
1
0
0
1
0
0
0
0
0
0
0
5
8
[ "N", "C", "N", "C", "N", "H", "H", "H" ]
[ [ 0.0068637129, 1.3543886388, 0.0098030736 ], [ 1.2877308849, 1.7751224177, -0.0006303393 ], [ 2.1022228334, 0.7378995984, -0.014383726 ], [ 1.2386759646, -0.3171902112, -0.011553585 ], [ -0.0452811419, 0.0014633793, 0.0029412768 ], [ -0.8459890948, 1.8890884125, 0.0211917297 ], [ 1.569426308, 2.8172545796, 0.0022548317 ], [ 1.5661064428, -1.3457822952, -0.0204190516 ] ]
[ -0.173898, 0.035075, -0.258364, 0.044405, -0.21032, 0.283792, 0.148551, 0.130759 ]
[ 557.754, 684.8253, 702.9204, 854.5053, 912.0274, 960.2888, 993.3504, 1084.0514, 1147.0893, 1186.8149, 1278.9991, 1321.8153, 1392.6012, 1466.3028, 1557.0241, 3260.3955, 3266.2964, 3666.9581 ]
N1C=NC=N1
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
10.29348
9.86616
5.03764
2.79
35.01
-0.2705
0.0059
0.2764
264.8693
0.059902
-242.205627
-242.202078
-242.201134
-242.231775
11.923
c1nc[nH]n1
-0.1953
0.458207
-1.615368
4.100736
1
0
0
1
0
0
0
0
0
0
0
5
8
[ "N", "C", "N", "N", "C", "H", "H", "H" ]
[ [ -0.0299544928, 1.3607382465, 0.0102308187 ], [ 1.2824196837, 1.7387270422, -0.0006093537 ], [ 2.0599683386, 0.6880935414, -0.0143307277 ], [ 1.242911389, -0.428155788, -0.0123399748 ], [ 0.0064162276, -0.0045215628, 0.002322676 ], [ -0.8419327908, 1.9550995245, 0.0215825599 ], [ 1.6045208591, 2.768172602, 0.0019438861 ], [ -0.8775034644, -0.6227210859, 0.0076822381 ] ]
[ -0.244792, 0.041393, -0.204332, -0.204332, 0.041394, 0.277962, 0.146354, 0.146354 ]
[ 539.6136, 665.4848, 697.9883, 819.9102, 845.7141, 940.9729, 974.4057, 1025.321, 1102.9867, 1118.8208, 1232.5158, 1311.5433, 1412.4951, 1522.4208, 1531.4543, 3268.9907, 3272.7819, 3665.4315 ]
N1C=NN=C1
InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)
10.04746
9.93509
4.99548
5.498
35.27
-0.2551
0.0164
0.2715
266.6747
0.059116
-242.196351
-242.192733
-242.191789
-242.222534
12.36
c1nnc[nH]1
-0.1953
0.458207
-0.735586
4.642305
1
0
0
1
0
0
0
0
0
0
0
5
8
[ "N", "N", "C", "C", "N", "H", "H", "H" ]
[ [ 0.0151331704, 1.2610567998, 0.0092789263 ], [ 1.2202348311, 1.8132422785, 0.0003313782 ], [ 2.0319662765, 0.7544357864, -0.0135001746 ], [ 1.2504054218, -0.4117939627, -0.012279037 ], [ -0.0374785504, -0.0634966203, 0.0023922831 ], [ -0.8215034412, 1.8217486595, 0.0206998903 ], [ 3.1029214669, 0.8767068034, -0.0234000089 ], [ 1.544433295, -1.4488407846, -0.0209464973 ] ]
[ -0.059724, -0.194466, -0.05024, -0.050239, -0.194466, 0.294673, 0.127232, 0.127231 ]
[ 543.1701, 685.4642, 728.4622, 856.1993, 903.4542, 966.513, 984.3657, 1091.3162, 1141.5643, 1184.9441, 1274.0725, 1295.2353, 1410.575, 1439.4706, 1544.3044, 3268.0478, 3285.008, 3670.0331 ]
N1N=CC=N1
InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)
10.3093
9.81117
5.02703
0.0597
35.3
-0.2742
-0.0055
0.2687
265.6333
0.059852
-242.18601
-242.182459
-242.181515
-242.212163
11.936
c1cn[nH]n1
-0.1953
0.458207
-1.192185
3.734136
1
0
0
1
0
0
0
0
0
0
0
5
8
[ "O", "C", "C", "C", "N", "H", "H", "H" ]
[ [ -0.0153626546, 1.2820529562, 0.0091561868 ], [ 1.2546968913, 1.7087536795, -0.000692087 ], [ 2.1108496145, 0.6554640741, -0.0146905616 ], [ 1.2351839433, -0.4642810069, -0.012316408 ], [ -0.0259346659, -0.1093839611, 0.001629622 ], [ 1.3905401672, 2.7790367916, 0.0038419032 ], [ 3.1873453767, 0.6696965139, -0.024970442 ], [ 1.4816541275, -1.5165741371, -0.0204073509 ] ]
[ -0.153978, 0.079569, -0.246806, 0.036662, -0.128975, 0.153268, 0.124978, 0.135281 ]
[ 611.1388, 651.99, 793.5824, 871.6802, 896.2005, 917.5345, 921.9335, 934.7261, 1049.2434, 1128.3601, 1162.3331, 1250.8281, 1403.5821, 1462.6737, 1602.1408, 3247.27, 3266.1412, 3293.6885 ]
O1C=CC=N1
InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H
9.8405
9.63861
4.86926
2.8629
35.74
-0.2677
-0.0138
0.2538
272.9362
0.058014
-245.994065
-245.9905
-245.989556
-246.020256
12.232
c1cnoc1
0.6746
0.447261
-1.140427
4.22789
1
0
0
1
0
0
0
0
0
0
0
5
7
[ "O", "C", "C", "N", "N", "H", "H" ]
[ [ -0.0140710953, 1.3173135051, 0.0093144316 ], [ 1.2570254917, 1.7002859793, -0.0008207948 ], [ 2.0502071703, 0.5996642575, -0.0143590676 ], [ 1.2049691483, -0.4873193738, -0.0121534148 ], [ 0.0049878097, -0.1217753109, 0.001418111 ], [ 1.4553239971, 2.7596429331, 0.0029861861 ], [ 3.1210842982, 0.4964388897, -0.0251924416 ] ]
[ -0.15891, 0.04514, -0.108628, -0.10536, 0.006661, 0.172794, 0.148302 ]
[ 589.6053, 628.6708, 702.6216, 815.7846, 873.7748, 950.2507, 982.4455, 1108.1186, 1146.6287, 1159.0956, 1372.2279, 1452.0916, 1550.6887, 3281.5329, 3307.0223 ]
O1C=CN=N1
InChI=1S/C2H2N2O/c1-2-5-4-3-1/h1-2H
10.42602
9.84405
5.06334
3.4411
32.49
-0.2862
-0.044
0.2422
256.5774
0.045382
-262.035127
-262.031571
-262.030627
-262.061292
11.821
c1conn1
0.0696
0.43323
-1.109887
4.212041
1
0
0
1
0
0
0
0
0
0
0
5
7
[ "O", "C", "N", "C", "N", "H", "H" ]
[ [ -0.022420118, 1.2892703108, 0.009242646 ], [ 1.2611578461, 1.6485704893, -0.0011762231 ], [ 2.0953269928, 0.6569197707, -0.0144354712 ], [ 1.2326777791, -0.4152061938, -0.0118745255 ], [ -0.0356282186, -0.1110300295, 0.0017536228 ], [ 1.476729655, 2.7067920579, 0.0024315419 ], [ 1.5613515236, -1.4439634054, -0.020558661 ] ]
[ -0.147847, 0.126535, -0.262467, 0.063072, -0.107596, 0.172549, 0.155755 ]
[ 638.8869, 672.9662, 890.5407, 901.9243, 933.5762, 967.483, 979.9135, 1143.9892, 1155.1548, 1254.6888, 1321.2167, 1464.6823, 1595.0875, 3266.0189, 3272.4464 ]
O1C=NC=N1
InChI=1S/C2H2N2O/c1-3-2-5-4-1/h1-2H
10.39572
10.14933
5.13552
1.126
31.56
-0.3054
-0.0335
0.2719
253.56
0.046608
-262.056533
-262.053124
-262.05218
-262.082625
11.003
c1ncon1
0.0696
0.43323
-1.326366
4.232164
1
0
0
1
0
0
0
0
0
0
0
5
7
[ "O", "C", "N", "N", "C", "H", "H" ]
[ [ -0.0517957419, 1.3654245692, 0.0098607314 ], [ 1.2587582787, 1.7112384067, -0.0008437355 ], [ 2.055711433, 0.6988559559, -0.0139385651 ], [ 1.2307899583, -0.4348435208, -0.0119346405 ], [ 0.0223452333, 0.0120230913, 0.0020534171 ], [ 1.5043063316, 2.7603271117, 0.0023186853 ], [ -0.900309253, -0.544361994, 0.0079967872 ] ]
[ -0.128177, 0.094929, -0.202584, -0.202584, 0.094929, 0.171744, 0.171744 ]
[ 648.2363, 678.1817, 847.1412, 869.438, 953.3811, 954.8025, 990.2231, 1104.8755, 1119.9508, 1239.8222, 1304.5727, 1539.2342, 1566.5856, 3294.819, 3300.7766 ]
O1C=NN=C1
InChI=1S/C2H2N2O/c1-3-4-2-5-1/h1-2H
10.38235
10.24473
5.15654
3.1035
31.41
-0.2889
-0.0178
0.2711
252.7276
0.046502
-262.065493
-262.06207
-262.061126
-262.091582
11.122
c1nnco1
0.0696
0.43323
-0.547717
4.709524
1
0
0
1
0
0
0
0
0
0
0
5
6
[ "O", "C", "N", "N", "N", "H" ]
[ [ -0.024923526, 1.3239640631, 0.0095330834 ], [ 1.2540324794, 1.6470814639, -0.0011207866 ], [ 2.0560129184, 0.6280513156, -0.0141689357 ], [ 1.1946555035, -0.4534118336, -0.0118337279 ], [ -0.0044322565, -0.1103432447, 0.0014179993 ], [ 1.5256021011, 2.6908541558, 0.0019673375 ] ]
[ -0.150183, 0.16829, -0.218215, -0.02647, 0.031042, 0.195537 ]
[ 616.3216, 651.4263, 708.6078, 920.2914, 955.1404, 1004.7265, 1056.6952, 1172.6535, 1287.812, 1462.5195, 1530.892, 3292.7861 ]
O1C=NN=N1
InChI=1S/CHN3O/c1-2-3-4-5-1/h1H
10.78306
10.41182
5.2971
2.8915
28.58
-0.331
-0.0643
0.2667
239.8863
0.033398
-278.075775
-278.072348
-278.071404
-278.101859
10.82
c1nnno1
-0.5354
0.412032
-1.691277
4.739625
1
0
0
1
0
0
0
0
0
0
0
5
7
[ "O", "N", "C", "C", "N", "H", "H" ]
[ [ 0.0455888293, 1.3688790424, 0.0089791375 ], [ 1.3304858002, 1.8303194434, -0.0008738698 ], [ 2.0834812065, 0.764778918, -0.0138352169 ], [ 1.248123233, -0.383813982, -0.0119726118 ], [ 0.0024443094, 0.0043014193, 0.0020848805 ], [ 3.1591975737, 0.8420128499, -0.0237510797 ], [ 1.5060485479, -1.4310188809, -0.0200653798 ] ]
[ -0.138771, -0.057827, -0.027417, -0.027417, -0.057827, 0.15463, 0.15463 ]
[ 656.6863, 663.8587, 871.57, 884.6029, 912.8044, 916.6032, 972.144, 1047.5759, 1062.5447, 1205.07, 1348.7862, 1454.1816, 1585.6736, 3269.7221, 3284.0165 ]
O1N=CC=N1
InChI=1S/C2H2N2O/c1-2-4-5-3-1/h1-2H
10.52537
9.76061
5.06429
3.2148
32.29
-0.3213
-0.0515
0.2698
256.8034
0.045873
-262.017735
-262.014288
-262.013344
-262.043855
11.319
c1cnon1
0.0696
0.43323
-1.108082
4.539031
1
0
0
1
0
0
0
0
0
0
0
5
6
[ "O", "N", "C", "N", "N", "H" ]
[ [ -0.0593325887, 1.2684201211, 0.0095178503 ], [ 1.1946293712, 1.771776509, 0.0001229152 ], [ 1.9590217387, 0.7210517427, -0.0128069641 ], [ 1.2270421979, -0.4479406483, -0.0121559722 ], [ 0.0119302176, -0.1246338293, 0.0012973737 ], [ 3.0355546734, 0.7552313348, -0.0229864829 ] ]
[ -0.133009, -0.070152, 0.10671, -0.149823, 0.065872, 0.180403 ]
[ 674.4573, 675.9075, 713.0411, 903.3598, 957.1267, 1022.4896, 1070.81, 1105.2277, 1283.7773, 1418.355, 1559.1675, 3303.0108 ]
O1N=CN=N1
InChI=1S/CHN3O/c1-2-4-5-3-1/h1H
10.97997
10.24035
5.29863
1.9641
28.86
-0.3379
-0.0815
0.2563
240.038
0.033459
-278.059333
-278.055942
-278.054997
-278.0854
10.694
c1nnon1
-0.5354
0.412032
-1.625432
4.861388
1
0
0
1
0
0
0
0
0
0
0
5
5
[ "O", "N", "N", "N", "N" ]
[ [ -0.0791747539, 1.253174839, 0.0095115243 ], [ 1.2113477831, 1.7130597251, -0.0002381434 ], [ 1.9737032474, 0.7238608721, -0.012951144 ], [ 1.1941825062, -0.4418473051, -0.0117691278 ], [ -0.0112064429, -0.115164371, 0.001574191 ] ]
[ -0.132457, 0.103072, -0.036843, -0.036844, 0.103072 ]
[ 598.552, 694.276, 737.3304, 787.5243, 1000.3962, 1071.6215, 1092.9153, 1429.8461, 1519.8383 ]
O1N=NN=N1
InChI=1S/N4O/c1-2-4-5-3-1
11.4029
10.6093
5.4959
0.6581
25.66
-0.3671
-0.1073
0.2598
226.0123
0.020349
-294.081616
-294.078226
-294.077281
-294.10766
10.401
n1nnon1
-1.1404
0.387251
-1.151723
5.039856
1
0
0
1
0
0
0
0
0
0
0
5
11
[ "C", "C", "N", "O", "C", "C", "H", "H", "H", "H", "H" ]
[ [ -0.0351728226, 1.4942768396, 0.0163054347 ], [ 0.0061332328, -0.0141034799, 0.0441324809 ], [ 0.0772602359, -0.7149403185, 1.1227548258 ], [ 0.1103531366, 0.1074132045, 2.2468161865 ], [ -0.0345077457, -0.7366254602, -1.1826284192 ], [ -0.0721962015, -1.2833127801, -2.2546047081 ], [ 0.8578792843, 1.9027959091, 0.499457234 ], [ -0.0954825772, 1.8633731107, -1.0071077093 ], [ -0.8965879098, 1.8563160564, 0.586166862 ], [ 0.1623848841, -0.5315206017, 2.9661181339 ], [ -0.1042721368, -1.7853392298, -3.1898787412 ] ]
[ -0.474907, 0.205372, -0.152626, -0.387076, 0.273111, -0.417737, 0.151704, 0.134374, 0.15171, 0.313808, 0.202268 ]
[ 69.0712, 173.3281, 194.1081, 294.7696, 394.5535, 482.3974, 540.4452, 565.6503, 572.7797, 614.3861, 660.1119, 794.4263, 987.7641, 1045.616, 1047.8628, 1255.0318, 1395.8453, 1398.8305, 1476.0698, 1480.8119, 1669.2947, 2227.839, 3048.7934, 3106.8712, 3156.8619, 3503.7732, 3815.2013 ]
CC(=NO)C#C
InChI=1S/C4H5NO/c1-3-4(2)5-6/h1,6H,2H3
8.35402
2.38993
1.87981
0.6411
54.16
-0.2383
-0.0315
0.2068
618.9851
0.081951
-285.217962
-285.211126
-285.210182
-285.248449
23.675
C#CC(C)=NO
0.4697
0.196192
0.337275
4.350783
0
0
0
0
0
0
0
0
3
1
1
0
13
[ "C", "C", "C", "O", "N", "O", "H", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0074652669, 1.475034976, 0.0248043158 ], [ -0.0093367433, -0.0252713037, 0.0180519802 ], [ -0.1158756045, -0.7722377111, 1.3254243143 ], [ -0.1215931722, -2.1668657188, 1.1876235882 ], [ 0.0604624556, -0.7537397741, -1.0258063938 ], [ 0.1572862465, -0.0033631349, -2.2028993036 ], [ 0.9272477605, 1.847957932, -0.4367554712 ], [ -0.8240888524, 1.8681023791, -0.5685958517 ], [ -0.0645433104, 1.8675182614, 1.041744329 ], [ 0.7223783799, -0.4530863801, 1.9687900854 ], [ -1.0330921542, -0.4328936302, 1.8372845724 ], [ -0.0524983499, -2.3405444255, 0.2383465967 ], [ 0.2002809876, -0.6848751403, -2.8821158418 ] ]
[ -0.476834, 0.337879, -0.105109, -0.423104, -0.17604, -0.403579, 0.153849, 0.153854, 0.126098, 0.106856, 0.106855, 0.29053, 0.308744 ]
[ 64.5382, 131.9751, 227.6308, 238.0881, 288.8971, 299.2508, 382.6591, 468.5861, 527.6261, 651.8185, 833.1164, 950.4132, 981.5936, 1055.5206, 1085.5694, 1115.2899, 1241.4881, 1254.7482, 1317.6554, 1402.8537, 1403.9951, 1462.3903, 1473.2616, 1487.0635, 1507.5226, 1747.5781, 2958.1721, 2967.7025, 3044.1215, 3105.5937, 3129.8937, 3728.9861, 3819.5807 ]
CC(CO)=NO
InChI=1S/C3H7NO2/c1-3(2-5)4-6/h5-6H,2H2,1H3
5.71908
2.66918
1.86162
1.9975
49.13
-0.2502
0.0066
0.2567
639.6693
0.105605
-323.58568
-323.578268
-323.577324
-323.617025
25.106
CC(CO)=NO
-0.1712
0.265994
0.549627
3.4333
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" ]
[ [ -0.02713464, 1.5221203086, 0.0521305946 ], [ 0.0323693578, -0.0124749555, -0.0304120233 ], [ 0.7282693006, -0.509286915, -1.2711077622 ], [ 0.1197239999, -0.2618318564, -2.6264349659 ], [ 1.8326439706, -1.1282801584, -1.0913424504 ], [ 2.4056288198, -1.5311268206, -2.3124791001 ], [ 0.9803323016, 1.9481482522, 0.0827491978 ], [ -0.5483940531, 1.9540764861, -0.8082238646 ], [ -0.5580317568, 1.8383921734, 0.9549880432 ], [ 0.5562345897, -0.4149043749, 0.8407760193 ], [ -0.9901253601, -0.4139258185, -0.0136576368 ], [ 0.734038341, 0.4356263481, -3.2064085046 ], [ 0.0848704736, -1.1928804821, -3.1995737774 ], [ -0.8885473976, 0.149081638, -2.5428579112 ], [ 3.1970636931, -1.9934940451, -2.0182152584 ] ]
[ -0.37803, -0.253906, 0.370339, -0.468449, -0.1664, -0.402568, 0.12724, 0.118685, 0.117972, 0.116839, 0.103785, 0.145524, 0.148151, 0.116651, 0.304169 ]
[ 58.3039, 92.8052, 194.1718, 217.3836, 299.9516, 359.5491, 386.3193, 431.9884, 548.5028, 611.4154, 789.3259, 799.0797, 944.7732, 995.2549, 1011.8211, 1017.6493, 1089.8807, 1117.632, 1257.7602, 1294.0141, 1346.7956, 1397.2128, 1399.1865, 1410.0007, 1472.981, 1475.7442, 1484.3534, 1499.6646, 1508.2524, 1728.9291, 3017.4067, 3038.0381, 3042.5184, 3089.636, 3100.9257, 3110.6005, 3114.5931, 3132.0013, 3823.5552 ]
CCC(C)=NO
InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3
6.7828
2.18539
1.85356
0.6759
56.46
-0.239
0.0173
0.2562
699.8479
0.129195
-287.662612
-287.654946
-287.654001
-287.694375
26.442
CCC(C)=NO
1.2465
0.29114
-0.076758
2.939057
0
0
0
0
0
0
0
0
4
1
0
0
13
[ "O", "N", "C", "C", "C", "C", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.1500950642, 1.343869983, 0.1828051857 ], [ 0.0250254858, -0.0540392113, 0.1351900496 ], [ -1.0797910756, -0.6391533332, -0.0609615193 ], [ -2.521737295, -0.2118174699, -0.2541064766 ], [ -2.8939398193, -1.7235274569, -0.3896511698 ], [ -1.3923940981, -2.1177806633, -0.1858020823 ], [ 0.7491446719, 1.6541104472, 0.3336847662 ], [ -2.9541229025, 0.3115338616, 0.6039065554 ], [ -2.6928875386, 0.4037884545, -1.1422380996 ], [ -3.5647310398, -2.0939209851, 0.3872418393 ], [ -3.3029304218, -2.0014986738, -1.3623657141 ], [ -0.9196960771, -2.6145520587, -1.0380283744 ], [ -1.1814585356, -2.7069027742, 0.7113920799 ] ]
[ -0.396741, -0.223014, 0.425638, -0.311704, -0.210163, -0.308699, 0.305431, 0.126924, 0.126924, 0.109662, 0.109663, 0.123039, 0.123039 ]
[ 32.5451, 218.044, 261.2181, 359.6009, 470.1144, 524.0052, 713.9571, 738.3754, 744.4995, 867.1331, 928.2007, 951.4862, 990.6395, 1011.1657, 1089.3761, 1171.9133, 1214.4127, 1215.6724, 1227.0897, 1262.0773, 1280.1465, 1402.2016, 1452.8733, 1464.7265, 1495.8764, 1782.7307, 3054.1272, 3057.4616, 3081.6789, 3094.8743, 3100.4451, 3135.2785, 3818.2453 ]
ON=C1CCC1
InChI=1S/C4H7NO/c6-5-4-2-1-3-4/h6H,1-3H2
9.1832
2.53155
2.06117
0.8763
53.48
-0.2405
0.0074
0.2479
599.0421
0.107557
-286.438084
-286.4319
-286.430956
-286.468514
21.872
ON=C1CCC1
1.0005
0.345167
-0.165915
2.758882
1
0
1
0
0
0
0
0
5
1
0
0
12
[ "O", "N", "C", "C", "N", "C", "H", "H", "H", "H", "H", "H" ]
[ [ -0.1345068417, 1.345965186, 0.0691165839 ], [ 0.0358286092, -0.0507422684, 0.0383449524 ], [ -1.0796690631, -0.6381482072, -0.0344513313 ], [ -2.5413811798, -0.2582719661, -0.1310991874 ], [ -2.844818973, -1.6925192518, -0.4193215904 ], [ -1.4412004427, -2.1050491484, -0.1089831343 ], [ 0.7750515542, 1.6606496279, 0.1067930333 ], [ -2.9482121614, 0.1364382441, 0.8101196115 ], [ -2.8114254492, 0.4295367634, -0.9397433157 ], [ -3.5296701031, -2.0940957697, 0.2100479094 ], [ -0.9648296682, -2.6907845598, -0.9026124956 ], [ -1.3088893413, -2.6351741199, 0.8441735242 ] ]
[ -0.394281, -0.22164, 0.40883, -0.253653, -0.316761, -0.247956, 0.308452, 0.118292, 0.132045, 0.22338, 0.128238, 0.115054 ]
[ 120.4761, 213.205, 275.8589, 359.4924, 470.7993, 526.586, 687.5759, 759.4298, 881.9712, 932.0029, 963.4864, 997.2716, 1009.0463, 1084.1293, 1092.2361, 1178.978, 1180.99, 1259.8387, 1328.6092, 1374.499, 1411.6155, 1480.673, 1503.2052, 1807.1334, 3006.6261, 3013.4588, 3063.4774, 3064.7703, 3544.9002, 3818.566 ]
ON=C1CNC1
InChI=1S/C3H6N2O/c6-5-3-1-4-2-3/h4,6H,1-2H2
9.72664
2.54748
2.08411
1.2383
49.95
-0.23
0.0026
0.2326
576.9778
0.096619
-302.472397
-302.466506
-302.465561
-302.501719
20.934
ON=C1CNC1
-0.5802
0.30578
0.1786
3.782823
1
0
1
0
0
0
0
0
5
1
0
0
11
[ "O", "N", "C", "C", "O", "C", "H", "H", "H", "H", "H" ]
[ [ -0.1293945188, 1.3484878825, 0.0880420524 ], [ 0.0397346095, -0.0461987267, 0.0642698067 ], [ -1.0730168337, -0.6327521506, -0.0309507819 ], [ -2.5377542187, -0.2848795327, -0.1273587322 ], [ -2.8560357313, -1.6960721631, -0.1865399517 ], [ -1.463492177, -2.0877827653, -0.0965139546 ], [ 0.7778266118, 1.6649013468, 0.1615060515 ], [ -2.9682640461, 0.212414343, 0.7511857527 ], [ -2.8400125118, 0.2582539557, -1.031863609 ], [ -1.1251082303, -2.6378435109, -0.9837177612 ], [ -1.2533844435, -2.6838356186, 0.8005772473 ] ]
[ -0.392518, -0.206036, 0.353971, -0.157662, -0.27363, -0.150967, 0.311829, 0.130188, 0.130184, 0.127319, 0.127322 ]
[ 130.1931, 208.6339, 282.0644, 368.8969, 475.5738, 528.8824, 733.9584, 882.0102, 911.7048, 972.961, 1010.0476, 1017.4299, 1073.8556, 1126.8667, 1139.3806, 1184.127, 1291.5638, 1342.1095, 1416.7566, 1488.1425, 1514.1457, 1818.8587, 3010.4706, 3021.996, 3056.9219, 3057.2851, 3814.3144 ]
ON=C1COC1
InChI=1S/C3H5NO2/c5-4-3-1-6-2-3/h5H,1-2H2
10.19354
2.53906
2.08688
1.1556
46.34
-0.2498
-0.0046
0.2452
562.026
0.084017
-322.351046
-322.345309
-322.344365
-322.380266
19.932
ON=C1COC1
-0.1532
0.329425
0.068741
3.472513
1
0
1
0
0
0
0
0
5
1
0
0
5
[ "F", "C", "F", "F", "F" ]
[ [ 0.0010921821, 0.0735451051, 0.0024996288 ], [ -0.0168887554, 1.3947684349, 0.009692655 ], [ 1.2227713731, 1.8522134169, 0.0003138912 ], [ -0.6559701536, 1.8325027456, -1.0609125843 ], [ -0.6354026161, 1.8208575876, 1.0969063093 ] ]
[ -0.063897, 0.255845, -0.063938, -0.064034, -0.063976 ]
[ 429.729, 430.4483, 625.9373, 626.1957, 626.5807, 914.9479, 1290.7011, 1290.8863, 1291.31 ]
FC(F)(F)F
InChI=1S/CF4/c2-1(3,4)5
5.71326
5.71279
5.71267
0.0003
15.93
-0.4286
0.1935
0.6221
279.3208
0.017147
-437.484875
-437.480956
-437.480011
-437.512059
12.639
FC(F)(F)F
1.4757
0.393167
-0.678704
2.088791
0
0
0
0
0
0
0
0
4
0
0
0
10
[ "N", "C", "N", "C", "C", "O", "H", "H", "H", "H" ]
[ [ -0.0743169845, 1.3042663073, 0.0080114738 ], [ -0.0185144088, 0.0387186571, 0.0012670392 ], [ -1.0858888526, -0.8348749872, 0.0035751187 ], [ -0.6245331281, -2.1484869853, -0.006789602 ], [ 0.710147162, -2.0833329863, -0.0144954691 ], [ 1.1132211108, -0.758270078, -0.0097404526 ], [ 0.859108778, 1.7057616007, 0.0041814978 ], [ -2.0382688795, -0.5198247458, 0.0093131432 ], [ -1.2876239109, -2.9959203678, -0.0072624379 ], [ 1.4861443536, -2.8271205547, -0.0230594612 ] ]
[ -0.605002, 0.475275, -0.32886, -0.093518, -0.035792, -0.212246, 0.225045, 0.277442, 0.149265, 0.148389 ]
[ 139.4621, 339.6639, 451.6206, 580.8853, 680.9116, 709.8794, 728.1355, 753.1892, 783.2033, 903.3147, 916.3593, 1024.2354, 1071.8186, 1129.4173, 1159.0012, 1249.4275, 1376.4372, 1424.2038, 1664.0392, 1794.3501, 3287.7713, 3316.3206, 3545.4401, 3714.2711 ]
N=C1NC=CO1
InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
9.03286
3.98056
2.76298
3.2823
44.74
-0.1947
0.0288
0.2235
443.1895
0.074595
-301.367422
-301.362374
-301.36143
-301.395667
18.338
N=c1[nH]cco1
0.08717
0.459424
0.073947
4.462832
1
0
0
1
0
0
0
0
0
1
0
5
9
[ "N", "C", "O", "C", "C", "O", "H", "H", "H" ]
[ [ -0.0881015165, 1.2831868174, 0.0098166346 ], [ -0.0075115495, 0.0311829374, 0.0029824375 ], [ 1.1237407393, -0.7552476238, -0.0078018464 ], [ 0.6955107657, -2.0702683029, -0.0118446034 ], [ -0.6316766274, -2.086983894, -0.0039036862 ], [ -1.1000868783, -0.7889946956, 0.0054788963 ], [ 0.8372743157, 1.7033831419, 0.0063584363 ], [ 1.4493707641, -2.8367891687, -0.0202608438 ], [ -1.3649962732, -2.8731131717, -0.003427275 ] ]
[ -0.573014, 0.508998, -0.217411, -0.053234, -0.039126, -0.194774, 0.238446, 0.1639, 0.166216 ]
[ 214.8317, 470.1135, 566.9957, 715.7473, 737.1304, 749.3039, 775.2772, 797.6908, 893.6813, 914.0742, 992.9261, 1057.2713, 1124.6066, 1190.0791, 1213.5193, 1380.0147, 1681.2763, 1813.7909, 3299.1578, 3325.3545, 3550.9313 ]
N=C1OC=CO1
InChI=1S/C3H3NO2/c4-3-5-1-2-6-3/h1-2,4H
9.19863
4.12641
2.84857
3.6351
40.77
-0.2262
0.0118
0.238
424.2581
0.062567
-321.236907
-321.232405
-321.231461
-321.264644
16.38
N=c1occo1
0.35207
0.493826
0.118088
4.595291
1
0
0
1
0
0
0
0
0
1
0
5
10
[ "O", "C", "N", "C", "C", "N", "H", "H", "H", "H" ]
[ [ 0.0027498029, -0.0505033212, 0.0030155796 ], [ -0.0137438913, 1.1642779621, 0.0098827971 ], [ -1.1116685842, 2.0180264293, 0.0286643034 ], [ -0.7175225223, 3.3537452851, 0.0309580223 ], [ 0.6303237607, 3.372145972, 0.0132904365 ], [ 1.0605860714, 2.0476809124, 0.0003087316 ], [ -2.0523348648, 1.6671899841, 0.0391210272 ], [ -1.4266405306, 4.1627538125, 0.0445893563 ], [ 1.3172106894, 4.2002120628, 0.0086208332 ], [ 2.0104346458, 1.7226513709, -0.0135521471 ] ]
[ -0.431118, 0.443897, -0.328742, -0.084938, -0.084938, -0.328742, 0.269388, 0.137903, 0.137903, 0.269388 ]
[ 204.4598, 394.8536, 463.1436, 483.707, 610.9511, 665.2668, 730.8183, 762.3821, 774.1396, 896.011, 963.892, 1062.6628, 1123.8101, 1150.3047, 1198.9318, 1363.3104, 1394.3644, 1429.8179, 1638.348, 1845.8671, 3281.6027, 3302.9899, 3701.9148, 3701.9257 ]
O=C1NC=CN1
InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
9.01341
3.89637
2.72039
3.6997
43.39
-0.1951
0.0406
0.2357
444.2644
0.075511
-301.405558
-301.400597
-301.399653
-301.433583
18.314
O=c1[nH]cc[nH]1
-0.297
0.445255
0.063041
3.897078
1
0
0
1
0
0
0
0
0
1
0
5
9
[ "O", "C", "N", "C", "C", "O", "H", "H", "H" ]
[ [ 0.0114807811, -0.0226584084, 0.0028648289 ], [ -0.0356291321, 1.1758295797, 0.0101034337 ], [ -1.1235105939, 2.0223140547, 0.0290620129 ], [ -0.7030196719, 3.3515559387, 0.0303489828 ], [ 0.6340859591, 3.3171497633, 0.0120491151 ], [ 1.070505494, 2.0105220715, -0.0007953265 ], [ -2.0674369272, 1.680010545, 0.0399178887 ], [ -1.3885132683, 4.1807762713, 0.0439017986 ], [ 1.3882389191, 4.0835849343, 0.0057790258 ] ]
[ -0.396627, 0.492835, -0.361014, -0.104981, -0.013427, -0.204586, 0.27976, 0.153452, 0.154589 ]
[ 218.9613, 417.7203, 505.2932, 596.4054, 693.2167, 736.2023, 773.4736, 788.5167, 894.8037, 919.4458, 1056.0541, 1115.7364, 1136.116, 1188.9301, 1370.6531, 1413.8204, 1657.68, 1901.7066, 3287.4193, 3313.8165, 3701.7282 ]
O=C1NC=CO1
InChI=1S/C3H3NO2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)
9.20111
4.03528
2.80507
4.6537
39.72
-0.2215
0.0207
0.2422
425.4583
0.063077
-321.276274
-321.271636
-321.270692
-321.3041
16.761
O=c1[nH]cco1
-0.0321
0.480382
-0.094677
3.698044
1
0
0
1
0
0
0
0
0
1
0
5
8
[ "O", "C", "O", "C", "C", "O", "H", "H" ]
[ [ 0.002032296, 0.0030976283, 0.0031974156 ], [ -0.0140876365, 1.1895787907, 0.0095302424 ], [ -1.132130105, 1.9823079567, 0.0287676638 ], [ -0.70689282, 3.2954973827, 0.0299074907 ], [ 0.6212504111, 3.3136373516, 0.0121781075 ], [ 1.0820030839, 2.0125474282, -0.0008348254 ], [ -1.4620993684, 4.0607448555, 0.0440635469 ], [ 1.3553915189, 4.0992229663, 0.0064512184 ] ]
[ -0.363377, 0.515237, -0.208503, -0.038256, -0.038257, -0.208502, 0.170828, 0.170828 ]
[ 246.3333, 523.9343, 580.5667, 726.5612, 745.3743, 787.9814, 807.0881, 901.0158, 904.8425, 1025.8061, 1099.3809, 1124.2091, 1193.3319, 1366.8089, 1676.8818, 1946.4611, 3298.3953, 3324.1173 ]
O=C1OC=CO1
InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H
9.39188
4.18355
2.8943
4.4195
36.02
-0.253
0.0027
0.2556
406.9334
0.050756
-341.145624
-341.141349
-341.140405
-341.173218
15.099
O=c1occo1
0.2328
0.453621
0.115186
4.035157
1
0
0
1
0
0
0
0
0
1
0
5
13
[ "C", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H", "H" ]
[ [ -0.0184501063, 1.5019778039, 0.059236049 ], [ -0.0026410235, 0.0124584639, -0.045787723 ], [ -0.059280739, -0.8213315634, -1.1411393113 ], [ -0.0084609445, -2.1660889834, -0.6745161692 ], [ 0.07788739, -2.1187727072, 0.6954312625 ], [ 0.0812280347, -0.7950406586, 1.0653768825 ], [ 0.894592172, 1.8967517739, 0.5231765849 ], [ -0.0968401949, 1.9425241084, -0.9372832987 ], [ -0.8679524696, 1.8688602759, 0.6494899042 ], [ -0.1299023538, -0.4951573603, -2.1680882928 ], [ -0.0329711101, -3.0615067062, -1.2763237201 ], [ 0.1367957044, -2.9019875673, 1.4339887744 ], [ 0.1366206504, -0.4615323196, 2.0118842777 ] ]
[ -0.502473, 0.305008, -0.21243, -0.136176, -0.097851, -0.276251, 0.123757, 0.13694, 0.123523, 0.084165, 0.088182, 0.109892, 0.253716 ]
[ 104.0017, 240.9926, 328.0817, 471.7822, 629.3791, 647.4552, 653.536, 706.3456, 789.3416, 846.0642, 896.108, 969.614, 992.6791, 1054.3886, 1062.6594, 1118.8285, 1144.7436, 1259.6914, 1289.8946, 1414.5156, 1440.0549, 1446.551, 1480.7201, 1493.607, 1517.6288, 1622.241, 3013.4733, 3055.9176, 3121.6355, 3237.386, 3250.6867, 3270.6016, 3677.8953 ]
CC1=CC=CN1
InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3
8.61149
3.43237
2.49228
1.9162
55.77
-0.1934
0.0496
0.243
523.1127
0.109918
-249.397368
-249.391707
-249.390763
-249.42627
20.832
Cc1ccc[nH]1
1.32312
0.484507
-0.697808
2.845528
1
0
0
1
0
0
0
0
1
0
0
5
12
[ "C", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H", "H" ]
[ [ 0.0576320116, 1.4794255377, 0.0313054108 ], [ -0.0773455176, -0.0007654909, 0.007787447 ], [ -1.1210435502, -0.8452209389, -0.2154661926 ], [ -0.6040937178, -2.1783669651, -0.098114749 ], [ 0.7147947951, -2.0423264804, 0.1876191485 ], [ 1.0530631596, -0.7250748692, 0.2559100062 ], [ 0.7774743646, 1.8305686536, -0.7168748625 ], [ -0.9085383323, 1.9424110137, -0.1809804332 ], [ 0.4016949846, 1.8374616365, 1.0083881514 ], [ -2.1363092026, -0.554783559, -0.4369136994 ], [ -1.1450627285, -3.104630331, -0.2119008245 ], [ 1.5165154234, -2.739985187, 0.3643811874 ] ]
[ -0.488196, 0.365365, -0.263076, -0.168965, -0.019149, -0.174208, 0.137506, 0.134576, 0.137499, 0.102961, 0.107191, 0.128495 ]
[ 125.512, 243.9816, 334.3179, 615.2458, 643.5173, 659.9235, 740.2806, 800.193, 844.6066, 902.9768, 940.8561, 992.9806, 1038.9544, 1065.51, 1116.7685, 1183.1065, 1242.5065, 1254.6343, 1410.1862, 1418.9642, 1473.0489, 1490.6102, 1546.339, 1642.7706, 3029.6646, 3079.4384, 3128.5805, 3248.9984, 3260.627, 3285.162 ]
CC1=CC=CO1
InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3
8.84271
3.54533
2.57115
0.5222
51.86
-0.2124
0.0239
0.2363
501.9826
0.097415
-269.267574
-269.262222
-269.261277
-269.2962
19.38
Cc1ccco1
1.58802
0.462861
-0.711031
2.743034
1
0
0
1
0
0
0
0
1
0
0
5
11
[ "C", "C", "C", "N", "C", "O", "H", "H", "H", "H", "H" ]
[ [ 0.061519571, 1.4887348724, 0.0614162178 ], [ -0.0670011247, 0.0120213615, -0.002200659 ], [ -1.0723550209, -0.8556339208, -0.2755561587 ], [ -0.6041670808, -2.1630540696, -0.1844937057 ], [ 0.6387965307, -2.0243802495, 0.1336928547 ], [ 1.0503800958, -0.7406585501, 0.2652447437 ], [ 0.8041778215, 1.8588557866, -0.654004094 ], [ -0.8996213375, 1.9515950441, -0.1731079385 ], [ 0.3690432318, 1.8230390701, 1.0584275472 ], [ -2.0971453052, -0.6367967175, -0.5308070155 ], [ 1.3789740683, -2.7900083273, 0.305280678 ] ]
[ -0.49193, 0.335736, -0.184998, -0.255093, 0.07181, -0.174526, 0.14371, 0.142375, 0.143702, 0.121482, 0.147732 ]
[ 142.0186, 251.1687, 328.9714, 646.2071, 665.8194, 670.9882, 832.6002, 852.0041, 941.0121, 955.0824, 1023.3071, 1068.2972, 1125.9319, 1134.2549, 1237.0088, 1259.9764, 1351.386, 1418.8122, 1472.9044, 1488.4693, 1555.9546, 1644.9283, 3033.9941, 3086.6205, 3129.994, 3262.9654, 3276.1895 ]
CC1=CN=CO1
InChI=1S/C4H5NO/c1-4-2-5-3-6-4/h2-3H,1H3
9.35773
3.58145
2.6326
2.0636
47.63
-0.2364
0.0066
0.243
481.0455
0.086244
-285.328258
-285.323118
-285.322174
-285.356714
18.024
Cc1cnco1
0.98302
0.467
-0.548167
3.347801
1
0
0
1
0
0
0
0
1
0
0
5
11
[ "C", "C", "N", "C", "C", "O", "H", "H", "H", "H", "H" ]
[ [ -0.017942713, 1.4628855208, 0.0636415583 ], [ -0.0110345865, -0.0180128633, -0.0567600228 ], [ -0.1736332169, -0.74420077, -1.1181627783 ], [ -0.0750521932, -2.055410128, -0.6651301741 ], [ 0.1454508912, -2.0472175622, 0.6679085041 ], [ 0.189639322, -0.7424192224, 1.0767559243 ], [ 0.9356281844, 1.8310878716, 0.4559172702 ], [ -0.1890591487, 1.8961931892, -0.9218643812 ], [ -0.8065186987, 1.7995380635, 0.7445154824 ], [ -0.1703938781, -2.8965621105, -1.3329823207 ], [ 0.2847952977, -2.7958950285, 1.428224478 ] ]
[ -0.485065, 0.390486, -0.297274, -0.112413, -0.040063, -0.170479, 0.145905, 0.157784, 0.145906, 0.122545, 0.142668 ]
[ 100.427, 255.445, 347.1485, 629.413, 688.2908, 695.9879, 761.1163, 863.883, 933.6503, 935.2077, 1009.4815, 1067.2194, 1113.5146, 1145.0865, 1166.82, 1252.1355, 1378.5183, 1414.7053, 1476.2045, 1481.1159, 1559.9075, 1625.9335, 3045.0553, 3099.3502, 3158.5541, 3264.1362, 3301.7017 ]
CC1=NC=CO1
InChI=1S/C4H5NO/c1-4-5-2-3-6-4/h2-3H,1H3
9.16324
3.7188
2.68951
1.3368
47.52
-0.2371
0.0082
0.2453
474.9666
0.086046
-285.330157
-285.32495
-285.324006
-285.358812
18.156
Cc1ncco1
0.98302
0.467
-0.568367
3.203891
1
0
0
1
0
0
0
0
1
0
0
5
12
[ "N", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H", "H" ]
[ [ 0.1369871027, 1.4094899029, 0.1334153222 ], [ -0.021138292, 0.0079430079, 0.0397793482 ], [ -1.1207967775, -0.8211858867, -0.0128278109 ], [ -0.6411619631, -2.1634272155, -0.0381640563 ], [ 0.731277805, -2.1139361333, -0.0102754921 ], [ 1.0968025565, -0.7889476971, 0.0425749733 ], [ 0.2775428415, 1.8404775669, -0.7765962167 ], [ -0.6887908669, 1.8318514135, 0.540514409 ], [ -2.1504794295, -0.4979575424, -0.0442498676 ], [ -1.2394004026, -3.0606003292, -0.0850879417 ], [ 1.4733431851, -2.8954180062, -0.0254361687 ], [ 2.0300430107, -0.4317906308, 0.1523906813 ] ]
[ -0.609529, 0.266485, -0.199941, -0.133761, -0.10011, -0.242656, 0.241677, 0.244982, 0.078221, 0.087684, 0.109983, 0.256965 ]
[ 107.0184, 266.217, 387.573, 492.1443, 631.5732, 644.4925, 679.3859, 697.1958, 775.3192, 827.3207, 845.2486, 894.326, 986.8941, 1051.0854, 1106.5204, 1143.351, 1172.0719, 1280.0423, 1301.1403, 1430.7997, 1473.5821, 1507.8946, 1615.8475, 1657.2184, 3236.35, 3249.8617, 3271.5756, 3483.8303, 3587.3926, 3680.1686 ]
NC1=CC=CN1
InChI=1S/C4H6N2/c5-4-2-1-3-6-4/h1-3,6H,5H2
8.80085
3.53327
2.54719
1.5102
51.62
-0.185
0.0556
0.2406
495.5949
0.099063
-265.441614
-265.436072
-265.435128
-265.470365
20.507
Nc1ccc[nH]1
0.5969
0.472399
-0.513438
3.306865
1
0
0
1
0
0
0
0
1
0
0
5
11
[ "N", "C", "C", "C", "C", "O", "H", "H", "H", "H", "H" ]
[ [ 0.0858048027, 1.3721077925, 0.1782977321 ], [ -0.0669354776, -0.0026083729, 0.0522043128 ], [ -1.1488933755, -0.8314009072, 0.0026994357 ], [ -0.6113298894, -2.1649097249, -0.0271532828 ], [ 0.7359948569, -2.0439149265, 0.0006541485 ], [ 1.0848604964, -0.7129665788, 0.0523979422 ], [ 0.9273441168, 1.7109274719, -0.2710933093 ], [ -0.7220473758, 1.8836401313, -0.1487347053 ], [ -2.1861088501, -0.5382827181, -0.0104121231 ], [ -1.1692446499, -3.0875084325, -0.0694905217 ], [ 1.5594150655, -2.7364409748, -0.0105854791 ] ]
[ -0.591461, 0.383535, -0.268092, -0.151175, -0.033409, -0.172148, 0.254767, 0.254763, 0.092969, 0.103816, 0.126435 ]
[ 175.0737, 282.9198, 396.3317, 605.3969, 646.0864, 670.8266, 692.173, 737.9148, 761.8541, 835.3707, 899.6301, 963.3009, 1022.2885, 1073.2075, 1123.7973, 1179.4632, 1266.6775, 1308.3789, 1457.1466, 1565.9329, 1622.3038, 1667.8448, 3250.8845, 3265.1202, 3297.5031, 3544.1951, 3645.3827 ]
NC1=CC=CO1
InChI=1S/C4H5NO/c5-4-2-1-3-6-4/h1-3H,5H2
9.03471
3.7
2.63327
1.5774
48.3
-0.1844
0.0397
0.2241
472.7151
0.086472
-285.313612
-285.308395
-285.307451
-285.341898
19.374
Nc1ccco1
0.8618
0.504908
-0.633166
3.054181
1
0
0
1
0
0
0
0
1
0
0
5
10
[ "N", "C", "C", "N", "C", "O", "H", "H", "H", "H" ]
[ [ 0.1019390283, 1.3792594853, 0.1861357863 ], [ -0.0518325876, 0.0107534698, 0.0473779884 ], [ -1.1058733474, -0.8458485657, -0.0263346487 ], [ -0.617598452, -2.1518690151, -0.0507354907 ], [ 0.6606812456, -2.0232161092, 0.0003334688 ], [ 1.092678363, -0.7251568608, 0.0664700047 ], [ 0.9127962902, 1.739420774, -0.3014955461 ], [ -0.7290636718, 1.8923386382, -0.073544906 ], [ -2.1599787359, -0.6261120959, -0.0626426722 ], [ 1.4263675677, -2.7813337506, -0.0075398545 ] ]
[ -0.593716, 0.352856, -0.18461, -0.244057, 0.062882, -0.170914, 0.260526, 0.260794, 0.110524, 0.145717 ]
[ 183.9983, 296.0971, 393.1131, 644.2882, 669.5996, 692.4156, 743.3206, 779.9644, 784.3499, 938.6842, 981.977, 1095.7849, 1100.0329, 1130.0473, 1271.1059, 1286.7348, 1420.6455, 1572.1111, 1620.4163, 1673.8744, 3270.7628, 3287.4372, 3544.8152, 3646.0654 ]
NC1=CN=CO1
InChI=1S/C3H4N2O/c4-3-1-5-2-6-3/h1-2H,4H2
9.58198
3.73874
2.69846
2.9659
44.3
-0.2049
0.0202
0.2251
451.8468
0.075243
-301.373496
-301.368495
-301.36755
-301.401649
18
Nc1cnco1
0.2568
0.490056
-0.470302
3.658949
1
0
0
1
0
0
0
0
1
0
0
5
10
[ "N", "C", "N", "C", "C", "O", "H", "H", "H", "H" ]
[ [ 0.0511765992, 1.3395418917, 0.1602462928 ], [ -0.0471346269, -0.0246487616, 0.0471980751 ], [ -1.1240440101, -0.7479157014, 0.0102903533 ], [ -0.636291348, -2.0544299879, -0.0208430754 ], [ 0.7113374868, -2.0411985751, -0.009141511 ], [ 1.1132335421, -0.7166095962, 0.037132772 ], [ 0.8794901277, 1.7398888991, -0.2552407358 ], [ -0.800291496, 1.8146105134, -0.1000211577 ], [ -1.3016756023, -2.9025864727, -0.0538524781 ], [ 1.4957697874, -2.7760947594, -0.0297085353 ] ]
[ -0.583753, 0.461038, -0.335518, -0.102677, -0.052831, -0.180761, 0.264342, 0.271336, 0.11977, 0.139055 ]
[ 283.5545, 307.2282, 416.5505, 598.4079, 618.3336, 696.3567, 732.4204, 770.8502, 862.3973, 931.1806, 958.082, 1056.0152, 1105.017, 1152.744, 1197.3177, 1296.4869, 1448.1772, 1581.219, 1604.6279, 1680.6449, 3262.339, 3310.7648, 3576.5155, 3684.9623 ]
NC1=NC=CO1
InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)
9.35884
3.9125
2.76625
1.8589
43.86
-0.2088
0.0284
0.2373
444.8744
0.075481
-301.381127
-301.376265
-301.375321
-301.409022
17.958
Nc1ncco1
0.2568
0.490056
-0.480552
3.486434
1
0
0
1
0
0
0
0
1
0
0
5
11
[ "O", "C", "C", "C", "C", "N", "H", "H", "H", "H", "H" ]
[ [ 0.1106674362, 1.3395310627, 0.2117186716 ], [ 0.0727192679, -0.002051831, -0.0016206979 ], [ 0.0809254075, -0.7825799411, -1.132474306 ], [ 0.021885838, -2.1405474845, -0.6837340765 ], [ -0.0189381249, -2.1334491607, 0.6851731918 ], [ 0.0127612596, -0.8110841892, 1.094399189 ], [ 0.1541019244, 1.7775710341, -0.6432123238 ], [ 0.1234033203, -0.4304291157, -2.1514928314 ], [ 0.01144585, -3.0182800805, -1.3113149004 ], [ -0.0672442296, -2.9323970326, 1.4058183179 ], [ -0.0047650993, -0.4750871014, 2.0411111357 ] ]
[ -0.435782, 0.370375, -0.286802, -0.124046, -0.10318, -0.277124, 0.306821, 0.082563, 0.090653, 0.112299, 0.264224 ]
[ 216.6284, 285.1347, 409.034, 435.828, 619.6901, 636.8576, 677.8691, 690.8469, 736.19, 827.8333, 891.8881, 993.5906, 1044.8013, 1099.7648, 1142.7117, 1172.8121, 1274.9496, 1332.3309, 1417.4149, 1530.0107, 1541.4428, 1631.5807, 3241.0429, 3254.2696, 3280.1933, 3688.4539, 3851.9146 ]
OC1=CC=CN1
InChI=1S/C4H5NO/c6-4-2-1-3-5-4/h1-3,5-6H
8.91138
3.62931
2.57898
0.9982
47.38
-0.1814
0.0635
0.2449
474.5019
0.0864
-285.320198
-285.314886
-285.313942
-285.348469
19.901
Oc1ccc[nH]1
0.7203
0.476005
-0.036005
3.323595
1
0
0
1
0
0
0
0
1
0
0
5
10
[ "O", "C", "C", "N", "C", "N", "H", "H", "H", "H" ]
[ [ 0.114461491, 1.350119905, 0.2152030541 ], [ 0.07332918, 0.0129344505, 0.0032687066 ], [ 0.0776309623, -0.8015496878, -1.0981976451 ], [ 0.0184319312, -2.1238248043, -0.6969565349 ], [ -0.0205120527, -2.1011226968, 0.6089495301 ], [ 0.0108864053, -0.8149840425, 1.0932893989 ], [ 0.157457086, 1.7926474026, -0.6379727847 ], [ 0.119164693, -0.5214360219, -2.1394911247 ], [ -0.0709681805, -2.9568779431, 1.2645592403 ], [ -0.0073527155, -0.5110280517, 2.0524576694 ] ]
[ -0.433263, 0.358295, -0.213633, -0.241259, 0.009415, -0.289648, 0.312152, 0.098799, 0.127907, 0.271235 ]
[ 228.1702, 306.8561, 404.6953, 492.3325, 667.5651, 682.0996, 687.8804, 771.8905, 777.8181, 927.1976, 1032.0743, 1093.2241, 1132.4462, 1168.5125, 1282.4077, 1298.6012, 1398.1257, 1494.0201, 1538.9209, 1634.7212, 3245.8257, 3256.3179, 3665.8119, 3846.0995 ]
OC1=CN=CN1
InChI=1S/C3H4N2O/c6-3-1-4-2-5-3/h1-2,6H,(H,4,5)
9.43187
3.67479
2.64447
2.938
43.45
-0.2022
0.0448
0.247
453.0651
0.075256
-301.377995
-301.372972
-301.372028
-301.40609
18.316
Oc1cnc[nH]1
0.1153
0.468541
-0.323852
3.452568
1
0
0
1
0
0
0
0
1
0
0
5
10
[ "O", "C", "N", "C", "C", "N", "H", "H", "H", "H" ]
[ [ 0.1115516646, 1.31437064, 0.1706596492 ], [ 0.074738425, -0.021755286, 0.0256779697 ], [ 0.1056148394, -0.6922873571, -1.0935581052 ], [ 0.0437852446, -2.021714386, -0.7014996734 ], [ -0.0240030095, -2.1275438141, 0.6556390053 ], [ -0.0028514919, -0.8158043987, 1.1222484845 ], [ 0.165528295, 1.6779540998, -0.7220664542 ], [ 0.0522997421, -2.8169097812, -1.4304333599 ], [ -0.0832076586, -2.9670812219, 1.3267600717 ], [ -0.0380005709, -0.5033775748, 2.0770347323 ] ]
[ -0.423674, 0.447467, -0.356768, -0.082509, -0.113477, -0.291863, 0.314439, 0.108483, 0.126039, 0.271863 ]
[ 297.8383, 404.3757, 424.2247, 474.9369, 634.3407, 681.511, 714.4295, 738.9482, 843.1931, 927.4259, 1010.9513, 1078.6454, 1131.909, 1161.5047, 1218.7955, 1323.4223, 1377.9512, 1549.1648, 1564.6414, 1629.3746, 3255.7746, 3288.6814, 3679.7358, 3806.6013 ]
OC1=NC=CN1
InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
9.27499
3.84435
2.71784
2.18
43.23
-0.2051
0.0505
0.2555
445.8144
0.075677
-301.389192
-301.38437
-301.383426
-301.417032
18.016
Oc1ncc[nH]1
0.1153
0.468541
-0.829711
3.484153
1
0
0
1
0
0
0
0
1
0
0
5