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Record Count: 438090
|
Id
|
Cidd
|
Fcv
|
Redu
|
Stoi
|
Heat Of Formation
|
Dipole
|
Homo
|
Lumo
|
Charge
|
|
|
28023 |
824945 |
1 |
NSO3H11C12 |
ABC3D11E12 |
-93.04 |
4.53 |
-8.72 |
-1.12 |
0 |
|
|
28024 |
824947 |
1 |
NO2C15H23 |
AB2C15D23 |
-83.74 |
4.05 |
-8.73 |
0.26 |
0 |
|
|
28025 |
824970 |
1 |
N2O3C13H14 |
A2B3C13D14 |
-82.57 |
3.72 |
-8.81 |
-0.25 |
0 |
|
|
28026 |
825074 |
1 |
ClNO2H12C16 |
ABC2D12E16 |
-33.24 |
5.37 |
-9.41 |
-1.14 |
0 |
|
|
28027 |
825085 |
1 |
ClN3H12C14 |
AB3C12D14 |
78.91 |
6.2 |
-8.73 |
-0.74 |
0 |
|
|
28028 |
825151 |
1 |
SN4C7H8 |
AB4C7D8 |
45.28 |
1.41 |
-8.09 |
-0.4 |
0 |
|
|
28029 |
825155 |
1 |
NO4H15C19 |
AB4C15D19 |
-104.51 |
9.9 |
-9.03 |
-1.16 |
0 |
|
|
28030 |
825156 |
1 |
NO4H15C19 |
AB4C15D19 |
-104.49 |
9.9 |
-9.03 |
-1.16 |
0 |
|
|
28031 |
825166 |
1 |
ClSN2O3H11C16 |
ABC2D3E11F16 |
-52.55 |
7.75 |
-9.22 |
-2.2 |
0 |
|
|
28032 |
825167 |
1 |
O4H12C17 |
A4B12C17 |
-102.51 |
9.56 |
-9.49 |
-1.22 |
0 |
|
|
28033 |
825208 |
1 |
NO3C12H13 |
AB3C12D13 |
-95.97 |
5.39 |
-8.89 |
-0.48 |
0 |
|
|
28034 |
825209 |
1 |
NO3Cl4H5C10 |
AB3C4D5E10 |
-110.6 |
4.72 |
-9.74 |
-1.94 |
1 |
|
|
28035 |
825221 |
1 |
ClO2N3C18H19 |
AB2C3D18E19 |
-16.04 |
7.72 |
0.0 |
0.0 |
0 |
|
|
28036 |
825225 |
1 |
O3N5H11C17 |
A3B5C11D17 |
29.99 |
6.46 |
-9.54 |
-1.02 |
0 |
|
|
28037 |
825230 |
1 |
O2S3H14C15 |
A2B3C14D15 |
-3.92 |
3.23 |
-8.44 |
-1.1 |
0 |
|
|
28038 |
825240 |
1 |
ON2S2H8C12 |
AB2C2D8E12 |
34.59 |
0.2 |
-8.94 |
-0.96 |
0 |
|
|
28039 |
825247 |
1 |
SO2N3H15C17 |
AB2C3D15E17 |
65.99 |
1.29 |
-8.92 |
-0.54 |
0 |
|
|
28040 |
825248 |
1 |
O2N5H13C19 |
A2B5C13D19 |
125.52 |
10.82 |
-9.02 |
-1.72 |
0 |
|
|
28041 |
825253 |
1 |
O2S2N3H13C15 |
A2B2C3D13E15 |
86.24 |
2.49 |
-8.82 |
-0.84 |
0 |
|
|
28042 |
825266 |
1 |
S2N3H13C18 |
A2B3C13D18 |
105.9 |
1.94 |
-8.71 |
-0.82 |
0 |
|
|
28043 |
825290 |
1 |
NO2S2H7C10 |
AB2C2D7E10 |
-13.83 |
3.47 |
-9.19 |
-1.88 |
0 |
|
|
28044 |
825296 |
1 |
NO4C12H15 |
AB4C12D15 |
-154.78 |
6.11 |
-8.56 |
-0.12 |
0 |
|
|
28045 |
825307 |
1 |
NO2H15C16 |
AB2C15D16 |
-35.91 |
2.39 |
-8.84 |
-0.52 |
0 |
|
|
28046 |
825308 |
1 |
BrN2O2C13H17 |
AB2C2D13E17 |
-91.29 |
2.99 |
-9.15 |
-0.75 |
0 |
|
|
28047 |
825309 |
1 |
BrN2O2C13H17 |
AB2C2D13E17 |
-91.21 |
3.18 |
-9.15 |
-0.77 |
0 |
|
|
28048 |
825310 |
2 |
NOC5H5 |
ABC5D5 |
-70.42 |
5.11 |
-9.38 |
-0.87 |
0 |
|
|
28049 |
825314 |
1 |
NOC11H13 |
ABC11D13 |
-33.96 |
2.68 |
-8.65 |
0.02 |
0 |
|
|
28050 |
825318 |
1 |
O2H14C17 |
A2B14C17 |
-21.12 |
3.52 |
-9.01 |
-0.61 |
0 |
|
|
28051 |
825328 |
2 |
NOC5H6 |
ABC5D6 |
-59.72 |
5.99 |
-9.3 |
-0.17 |
0 |
|
|
28052 |
825329 |
1 |
NSO3C14H17 |
ABC3D14E17 |
-70.66 |
4.46 |
-9.27 |
-0.32 |
0 |
|
|
28053 |
825339 |
1 |
NOC13H13 |
ABC13D13 |
34.49 |
0.65 |
-8.8 |
-0.51 |
0 |
|
|
28054 |
825340 |
1 |
O4H14C15 |
A4B14C15 |
-124.8 |
4.24 |
-9.71 |
-0.3 |
0 |
|
|
28055 |
825349 |
1 |
ClSO3N4H9C11 |
ABC3D4E9F11 |
17.12 |
2.24 |
-9.82 |
-2.37 |
0 |
|
|
28056 |
825352 |
1 |
NO2H17C22 |
AB2C17D22 |
45.16 |
3.26 |
-9.05 |
-0.7 |
0 |
|
|
28057 |
825354 |
1 |
NOSC19H23 |
ABCD19E23 |
-35.06 |
3.25 |
-8.53 |
-0.41 |
0 |
|
|
28058 |
825359 |
1 |
BrOSN3C12H12 |
ABCD3E12F12 |
31.58 |
6.12 |
-9.64 |
-1.1 |
0 |
|
|
28059 |
825361 |
1 |
SO2N3C8H13 |
AB2C3D8E13 |
-53.4 |
5.13 |
-9.65 |
-1.08 |
0 |
|
|
28060 |
825362 |
1 |
ClSO3N4H11C12 |
ABC3D4E11F12 |
16.23 |
7.96 |
-10.05 |
-1.72 |
0 |
|
|
28061 |
825363 |
1 |
OSN3C9H15 |
ABC3D9E15 |
-24.19 |
2.97 |
-9.62 |
-1.09 |
0 |
|
|
28062 |
825364 |
1 |
OSN4C12H14 |
ABC4D12E14 |
17.3 |
3.36 |
-9.01 |
-1.21 |
0 |
|
|
28063 |
825365 |
2 |
OC9H14 |
AB9C14 |
-103.29 |
7.53 |
-9.47 |
-0.21 |
0 |
|
|
28064 |
825366 |
2 |
OC9H14 |
AB9C14 |
-103.36 |
7.51 |
-9.48 |
-0.19 |
0 |
|
|
28065 |
825367 |
2 |
OC9H14 |
AB9C14 |
-103.6 |
7.46 |
-9.46 |
-0.17 |
0 |
|
|
28066 |
825368 |
2 |
OC9H14 |
AB9C14 |
-103.62 |
7.44 |
-9.46 |
-0.17 |
0 |
|
|
28067 |
825369 |
1 |
SN2C9H12 |
AB2C9D12 |
27.3 |
6.0 |
-8.46 |
-0.43 |
0 |
|
|
28068 |
825370 |
1 |
O2C19H32 |
A2B19C32 |
-24.07 |
5.95 |
-5.49 |
-1.91 |
0 |
|
|
28069 |
825371 |
1 |
O2C19H32 |
A2B19C32 |
-20.63 |
5.6 |
-5.42 |
-1.93 |
0 |
|
|
28070 |
825372 |
1 |
OSN3C8H13 |
ABC3D8E13 |
-14.5 |
5.5 |
-9.96 |
-0.9 |
0 |
|
|
28071 |
825374 |
1 |
OSN3C10H17 |
ABC3D10E17 |
-22.85 |
6.54 |
-9.52 |
-0.9 |
0 |
|
|
28072 |
825382 |
1 |
O2N3H15C21 |
A2B3C15D21 |
47.53 |
8.25 |
-8.9 |
-1.11 |
0 |
|
|
28073 |
825387 |
1 |
OSN4H14C16 |
ABC4D14E16 |
54.67 |
3.19 |
-9.03 |
-1.21 |
0 |
|
|
28074 |
825389 |
1 |
SO3N4H10C15 |
AB3C4D10E15 |
68.04 |
5.13 |
-9.58 |
-1.72 |
0 |
|
|
28075 |
825391 |
1 |
SO3N4C12H12 |
AB3C4D12E12 |
17.34 |
5.6 |
-9.71 |
-1.86 |
0 |
|
|
28076 |
825392 |
1 |
SO3N4H12C16 |
AB3C4D12E16 |
45.82 |
13.41 |
-9.4 |
-1.47 |
0 |
|
|
28077 |
825393 |
1 |
SO3N4H10C11 |
AB3C4D10E11 |
21.04 |
3.38 |
-9.74 |
-1.8 |
0 |
|
|
28078 |
825394 |
1 |
SN4O4H10C11 |
AB4C4D10E11 |
-21.79 |
10.79 |
-9.71 |
-1.53 |
0 |
|
|
28079 |
825402 |
1 |
O3H12C13 |
A3B12C13 |
-70.02 |
3.17 |
-9.14 |
-0.77 |
0 |
|
|
28080 |
825429 |
1 |
SN3O4H9C11 |
AB3C4D9E11 |
-22.71 |
6.83 |
-9.37 |
-1.71 |
1 |
|
|
28081 |
825430 |
1 |
SN2H15C17 |
AB2C15D17 |
85.84 |
5.16 |
0.0 |
0.0 |
0 |
|
|
28082 |
825438 |
1 |
ClNOH14C19 |
ABCD14E19 |
27.9 |
5.07 |
-8.47 |
-0.95 |
0 |
|
|
28083 |
825442 |
1 |
ClNO2C14H16 |
ABC2D14E16 |
-67.54 |
3.64 |
-9.41 |
-0.74 |
0 |
|
|
28084 |
825446 |
1 |
N2O4H14C17 |
A2B4C14D17 |
-76.08 |
2.84 |
-9.02 |
-1.53 |
0 |
|
|
28085 |
825453 |
1 |
NSO2F3C8H8 |
ABC2D3E8F8 |
-216.79 |
7.67 |
-9.16 |
-0.92 |
0 |
|
|
28086 |
825454 |
1 |
NSCl2O2H9C12 |
ABC2D2E9F12 |
-42.4 |
5.39 |
-9.12 |
-0.93 |
0 |
|
|
28087 |
825462 |
1 |
SO2F3N3H8C14 |
AB2C3D3E8F14 |
-91.99 |
3.04 |
-8.89 |
-2.11 |
0 |
|
|
28088 |
825469 |
2 |
ClNOH5C7 |
ABCD5E7 |
-1.3 |
3.78 |
-9.32 |
-1.01 |
0 |
|
|
28089 |
825470 |
1 |
ClSN2O2C15H23 |
ABC2D2E15F23 |
-78.12 |
4.67 |
-8.79 |
-0.86 |
0 |
|
|
28090 |
825474 |
1 |
ON2H12C14 |
AB2C12D14 |
32.38 |
6.35 |
-9.06 |
-0.88 |
0 |
|
|
28091 |
825479 |
1 |
NSCl2O2H9C12 |
ABC2D2E9F12 |
-45.72 |
4.09 |
-9.08 |
-0.96 |
0 |
|
|
28092 |
825484 |
1 |
ON2H14C15 |
AB2C14D15 |
18.67 |
2.57 |
-8.38 |
-0.64 |
0 |
|
|
28093 |
825488 |
1 |
ClN2O3H11C14 |
AB2C3D11E14 |
-14.2 |
2.07 |
-9.19 |
-1.82 |
0 |
|
|
28094 |
825491 |
1 |
N3O3C18H25 |
A3B3C18D25 |
-104.4 |
5.79 |
-8.9 |
-0.62 |
0 |
|
|
28095 |
825493 |
1 |
NCl2O3H11C12 |
AB2C3D11E12 |
-114.9 |
3.53 |
-9.39 |
-1.07 |
0 |
|
|
28096 |
825542 |
2 |
NO2H7C8 |
AB2C7D8 |
-48.42 |
3.45 |
-8.81 |
-0.86 |
0 |
|
|
28097 |
825551 |
1 |
ClO2N5H6C9 |
AB2C5D6E9 |
109.16 |
6.85 |
-10.24 |
-2.13 |
0 |
|
|
28098 |
825553 |
1 |
FSN2H13C16 |
ABC2D13E16 |
38.66 |
3.55 |
-8.98 |
-1.42 |
0 |
|
|
28099 |
825554 |
1 |
N2O5H10C16 |
A2B5C10D16 |
-97.4 |
0.93 |
-10.14 |
-2.1 |
0 |
|
|
28100 |
825557 |
1 |
O2N3H15C20 |
A2B3C15D20 |
32.6 |
1.15 |
-9.13 |
-1.24 |
0 |
|
|
28101 |
825569 |
1 |
SO2N5H11C15 |
AB2C5D11E15 |
136.16 |
4.9 |
-8.75 |
-1.67 |
0 |
|
|
28102 |
825573 |
1 |
N3O4H17C18 |
A3B4C17D18 |
3.19 |
2.34 |
-9.48 |
-1.74 |
0 |
|
|
28103 |
825574 |
1 |
N2O3H16C19 |
A2B3C16D19 |
-47.8 |
4.03 |
-8.74 |
-0.74 |
0 |
|
|
28104 |
825582 |
1 |
BrOSN2C9H11 |
ABCD2E9F11 |
-10.59 |
2.35 |
-8.77 |
-0.79 |
0 |
|
|
28105 |
825583 |
1 |
BrOSN2C9H11 |
ABCD2E9F11 |
-10.57 |
2.35 |
-8.77 |
-0.79 |
0 |
|
|
28106 |
825585 |
1 |
Cl2N3O4H7C12 |
A2B3C4D7E12 |
3.68 |
7.48 |
-9.71 |
-1.67 |
0 |
|
|
28107 |
825586 |
1 |
FON3H12C16 |
ABC3D12E16 |
12.9 |
4.17 |
-8.48 |
-0.72 |
0 |
|
|
28108 |
825595 |
2 |
ON3C7H9 |
AB3C7D9 |
66.28 |
6.39 |
-9.27 |
-1.43 |
0 |
|
|
28109 |
825603 |
1 |
SN2H14C19 |
AB2C14D19 |
118.75 |
2.56 |
-8.79 |
-1.35 |
0 |
|
|
28110 |
825621 |
1 |
NOCl2C14H15 |
ABC2D14E15 |
-42.55 |
4.64 |
-9.03 |
-0.74 |
0 |
|
|
28111 |
825625 |
1 |
BrNOC13H16 |
ABCD13E16 |
-34.27 |
4.31 |
-9.13 |
-0.47 |
0 |
|
|
28112 |
825632 |
1 |
BrON6H11C13 |
ABC6D11E13 |
108.82 |
8.64 |
-9.38 |
-1.45 |
0 |
|
|
28113 |
825640 |
1 |
N2O3H12C17 |
A2B3C12D17 |
-3.28 |
8.14 |
-8.71 |
-1.87 |
0 |
|
|
28114 |
825658 |
1 |
NO3H15C20 |
AB3C15D20 |
-35.8 |
4.26 |
-9.27 |
-0.61 |
0 |
|
|
28115 |
825660 |
1 |
Cl2N2O2H12C15 |
A2B2C2D12E15 |
-44.88 |
7.01 |
-8.93 |
-1.18 |
0 |
|
|
28116 |
825685 |
1 |
N2O4H16C19 |
A2B4C16D19 |
-56.06 |
4.04 |
-8.56 |
-0.9 |
0 |
|
|
28117 |
825686 |
1 |
ClNSO4H12C14 |
ABCD4E12F14 |
-99.98 |
4.0 |
-8.97 |
-0.98 |
0 |
|
|
28118 |
825708 |
1 |
FN7C14H18 |
AB7C14D18 |
33.68 |
4.94 |
-8.89 |
-0.38 |
0 |
|
|
28119 |
825711 |
1 |
BrNO3H10C12 |
ABC3D10E12 |
-41.99 |
3.91 |
-9.63 |
-0.91 |
0 |
|
|
28120 |
825712 |
1 |
N2F3O4H9C15 |
A2B3C4D9E15 |
-155.94 |
4.37 |
-9.68 |
-1.89 |
0 |
|
|
28121 |
825717 |
1 |
BrNO2C17H18 |
ABC2D17E18 |
-42.18 |
2.92 |
-8.75 |
-1.11 |
0 |
|
|
28122 |
825718 |
1 |
O3C20H30 |
A3B20C30 |
-183.79 |
4.11 |
-9.61 |
0.15 |
0 |