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Record Count: 438090
|
Id
|
Cidd
|
Fcv
|
Redu
|
Stoi
|
Heat Of Formation
|
Dipole
|
Homo
|
Lumo
|
Charge
|
|
|
50921 |
12013515 |
1 |
NO2C18H21 |
AB2C18D21 |
-42.14 |
3.89 |
-7.99 |
0.07 |
0 |
|
|
50922 |
12013516 |
1 |
O3C12H16 |
A3B12C16 |
-118.1 |
3.72 |
-8.94 |
0.14 |
0 |
|
|
50923 |
12013517 |
1 |
O2C17H18 |
A2B17C18 |
-54.2 |
4.0 |
-9.35 |
-0.17 |
0 |
|
|
50924 |
12013518 |
1 |
O2C15H16 |
A2B15C16 |
-60.84 |
2.31 |
-9.03 |
-0.59 |
0 |
|
|
50925 |
12013519 |
1 |
FNO2C18H20 |
ABC2D18E20 |
-90.65 |
1.52 |
-8.04 |
-0.22 |
0 |
|
|
50926 |
12013520 |
1 |
ClNO2C18H20 |
ABC2D18E20 |
-52.33 |
3.55 |
-8.06 |
-0.37 |
0 |
|
|
50927 |
12013521 |
1 |
BrNO2C18H20 |
ABC2D18E20 |
-39.01 |
2.64 |
-8.06 |
-0.21 |
0 |
|
|
50928 |
12013523 |
1 |
NO2C19H23 |
AB2C19D23 |
-49.03 |
3.93 |
-7.96 |
0.22 |
0 |
|
|
50929 |
12013524 |
1 |
NO2C22H23 |
AB2C22D23 |
-26.83 |
2.68 |
-7.81 |
-0.42 |
0 |
|
|
50930 |
12013525 |
1 |
ClN2O2H11C16 |
AB2C2D11E16 |
-15.88 |
2.92 |
-8.99 |
-1.58 |
0 |
|
|
50931 |
12013526 |
1 |
ClN2O2H11C16 |
AB2C2D11E16 |
-16.68 |
4.32 |
-9.08 |
-1.55 |
0 |
|
|
50932 |
12013529 |
1 |
N3O4H11C16 |
A3B4C11D16 |
-5.27 |
1.04 |
-9.35 |
-1.93 |
0 |
|
|
50933 |
12013530 |
1 |
O2N3H11C17 |
A2B3C11D17 |
25.59 |
3.8 |
-9.26 |
-1.72 |
0 |
|
|
50934 |
12013531 |
1 |
O2N3H11C17 |
A2B3C11D17 |
26.42 |
6.15 |
-9.24 |
-1.86 |
0 |
|
|
50935 |
12013532 |
1 |
N2O2H14C17 |
A2B2C14D17 |
-17.09 |
4.56 |
-8.74 |
-1.31 |
0 |
|
|
50936 |
12013534 |
1 |
O3C17H30 |
A3B17C30 |
-180.48 |
3.54 |
-9.91 |
0.45 |
0 |
|
|
50937 |
12013536 |
4 |
OH5C7 |
AB5C7 |
-64.9 |
3.32 |
-9.34 |
-1.47 |
0 |
|
|
50938 |
12013537 |
1 |
NH21C22 |
AB21C22 |
63.2 |
1.45 |
-8.17 |
0.17 |
0 |
|
|
50939 |
12013538 |
1 |
O4C11H20 |
A4B11C20 |
-228.14 |
2.66 |
-10.67 |
0.82 |
0 |
|
|
50941 |
12013540 |
1 |
OH22C29 |
AB22C29 |
88.03 |
3.0 |
-8.25 |
-0.66 |
0 |
|
|
50942 |
12013541 |
1 |
FO4C8H11 |
AB4C8D11 |
-223.33 |
4.52 |
-10.69 |
-0.08 |
0 |
|
|
50943 |
12013542 |
1 |
FO4C8H11 |
AB4C8D11 |
-223.45 |
4.76 |
-10.69 |
-0.06 |
0 |
|
|
50944 |
12013544 |
2 |
O2H5C6 |
A2B5C6 |
-121.47 |
3.47 |
-9.72 |
-1.59 |
0 |
|
|
50945 |
12013545 |
1 |
O4C15H16 |
A4B15C16 |
-147.02 |
4.52 |
-9.57 |
-1.41 |
0 |
|
|
50946 |
12013546 |
1 |
O3H10C12 |
A3B10C12 |
-79.53 |
3.18 |
-9.61 |
-1.44 |
0 |
|
|
50947 |
12013547 |
1 |
O3H12C13 |
A3B12C13 |
-82.65 |
3.08 |
-9.6 |
-1.44 |
0 |
|
|
50948 |
12013548 |
1 |
O3H12C14 |
A3B12C14 |
-79.09 |
6.91 |
-9.81 |
-0.58 |
0 |
|
|
50949 |
12013549 |
1 |
NO2S2C13H15 |
AB2C2D13E15 |
-1.82 |
5.78 |
-8.28 |
-0.72 |
0 |
|
|
50950 |
12013550 |
1 |
NO2S2C14H15 |
AB2C2D14E15 |
23.46 |
6.15 |
-8.3 |
-0.79 |
0 |
|
|
50951 |
12013551 |
1 |
NO2S2C16H19 |
AB2C2D16E19 |
-10.2 |
5.9 |
-8.23 |
-0.66 |
0 |
|
|
50952 |
12013552 |
1 |
NO2S2C17H21 |
AB2C2D17E21 |
-14.21 |
6.33 |
-8.22 |
-0.66 |
0 |
|
|
50953 |
12013553 |
1 |
NS2O8C22H25 |
AB2C8D22E25 |
-276.43 |
4.52 |
-8.3 |
-0.84 |
0 |
|
|
50954 |
12013554 |
1 |
ON3C21H21 |
AB3C21D21 |
39.94 |
3.98 |
-8.76 |
-0.42 |
0 |
|
|
50955 |
12013555 |
2 |
ON2C9H12 |
AB2C9D12 |
-67.58 |
3.18 |
-9.03 |
-0.9 |
0 |
|
|
50956 |
12013557 |
1 |
ON4C13H16 |
AB4C13D16 |
-0.15 |
4.84 |
-9.24 |
-1.11 |
0 |
|
|
50957 |
12013558 |
1 |
ON3C11H17 |
AB3C11D17 |
-42.94 |
4.21 |
-9.12 |
-0.18 |
0 |
|
|
50958 |
12013559 |
1 |
ON3C13H15 |
AB3C13D15 |
-0.37 |
5.19 |
-9.36 |
-1.12 |
0 |
|
|
50960 |
12013562 |
2 |
ON3C12H16 |
AB3C12D16 |
-40.91 |
2.3 |
-9.11 |
-0.97 |
0 |
|
|
50962 |
12013565 |
1 |
N2O5H20C24 |
A2B5C20D24 |
-71.45 |
4.16 |
-9.72 |
-0.58 |
0 |
|
|
50963 |
12013566 |
1 |
N2O5H22C25 |
A2B5C22D25 |
-81.51 |
3.31 |
-9.4 |
-0.6 |
0 |
|
|
50964 |
12013569 |
1 |
O3C17H18 |
A3B17C18 |
-73.7 |
1.13 |
-8.94 |
-0.56 |
0 |
|
|
50965 |
12013570 |
1 |
F3O3C14H15 |
A3B3C14D15 |
-253.38 |
3.0 |
-10.39 |
-0.82 |
0 |
|
|
50966 |
12013571 |
1 |
NO5C13H15 |
AB5C13D15 |
-95.2 |
5.04 |
-10.68 |
-1.52 |
0 |
|
|
50967 |
12013572 |
1 |
O3C28H38 |
A3B28C38 |
-106.92 |
1.27 |
-8.92 |
0.11 |
0 |
|
|
50968 |
12013573 |
1 |
NO2C25H25 |
AB2C25D25 |
11.51 |
1.53 |
-8.8 |
-0.08 |
0 |
|
|
50969 |
12013574 |
1 |
O4F9H9C12 |
A4B9C9D12 |
-642.24 |
4.61 |
-9.98 |
-1.14 |
0 |
|
|
50970 |
12013576 |
3 |
FOC3H3 |
ABC3D3 |
-263.88 |
2.77 |
-8.88 |
-0.26 |
0 |
|
|
50971 |
12013577 |
1 |
O2F3C9H9 |
A2B3C9D9 |
-237.96 |
5.1 |
-9.49 |
-0.47 |
0 |
|
|
50972 |
12013578 |
1 |
O2F3C18H19 |
A2B3C18D19 |
-239.66 |
3.16 |
-8.75 |
0.05 |
0 |
|
|
50973 |
12013579 |
1 |
CrNO6C15H29 |
ABC6D15E29 |
-85.96 |
12.29 |
-7.23 |
-1.15 |
0 |
|
|
50974 |
12013580 |
1 |
CrNOC10H19 |
ABCD10E19 |
-91.79 |
6.34 |
-7.42 |
-0.15 |
0 |
|
|
50975 |
12013581 |
1 |
CrNO7C17H31 |
ABC7D17E31 |
-147.09 |
5.31 |
-7.84 |
-0.9 |
0 |
|
|
50976 |
12013582 |
1 |
CrNO6C17H31 |
ABC6D17E31 |
-235.41 |
6.84 |
-7.28 |
0.29 |
0 |
|
|
50977 |
12013583 |
1 |
CrNOC12H21 |
ABCD12E21 |
80.77 |
4.12 |
-5.94 |
0.98 |
0 |
|
|
50978 |
12013584 |
1 |
CrNO7C17H29 |
ABC7D17E29 |
-170.62 |
7.06 |
-7.49 |
-0.59 |
0 |
|
|
50979 |
12013585 |
1 |
CrNO2C12H19 |
ABC2D12E19 |
-6.34 |
0.47 |
-7.26 |
0.42 |
0 |
|
|
50980 |
12013586 |
1 |
O4C9H12 |
A4B9C12 |
-150.28 |
6.03 |
-10.28 |
-0.81 |
0 |
|
|
50981 |
12013587 |
1 |
O4C11H16 |
A4B11C16 |
-161.16 |
5.9 |
-10.23 |
-0.77 |
0 |
|
|
50982 |
12013588 |
1 |
O4C11H18 |
A4B11C18 |
-190.58 |
3.33 |
-10.05 |
0.15 |
0 |
|
|
50983 |
12013589 |
1 |
O4C13H22 |
A4B13C22 |
-199.03 |
4.98 |
-9.98 |
0.5 |
0 |
|
|
50984 |
12013590 |
1 |
NO2C7H11 |
AB2C7D11 |
-54.06 |
2.85 |
-9.63 |
0.23 |
0 |
|
|
50985 |
12013591 |
1 |
NO2C10H17 |
AB2C10D17 |
-71.13 |
3.67 |
-9.5 |
0.21 |
0 |
|
|
50986 |
12013592 |
1 |
NO2C12H13 |
AB2C12D13 |
-21.58 |
3.92 |
-9.63 |
-0.17 |
0 |
|
|
50987 |
12013593 |
3 |
N2H8C11 |
A2B8C11 |
177.07 |
1.1 |
-8.51 |
-0.68 |
0 |
|
|
50988 |
12013594 |
1 |
OSN4C14H16 |
ABC4D14E16 |
52.99 |
5.29 |
-8.8 |
-0.6 |
0 |
|
|
50989 |
12013595 |
1 |
SO3N5C14H15 |
AB3C5D14E15 |
47.08 |
7.12 |
-9.31 |
-1.29 |
0 |
|
|
50990 |
12013596 |
1 |
OSN5C16H21 |
ABC5D16E21 |
52.54 |
3.99 |
-7.92 |
-0.5 |
0 |
|
|
50991 |
12013598 |
1 |
ClOSN4C14H15 |
ABCD4E14F15 |
42.69 |
7.04 |
-8.91 |
-0.79 |
0 |
|
|
50992 |
12013599 |
1 |
SO2N4C14H16 |
AB2C4D14E16 |
18.36 |
10.98 |
-8.87 |
-1.21 |
0 |
|
|
50993 |
12013600 |
1 |
SO2N4C15H18 |
AB2C4D15E18 |
11.93 |
6.45 |
-8.38 |
-0.59 |
0 |
|
|
50994 |
12013601 |
1 |
OSN4C15H18 |
ABC4D15E18 |
42.97 |
5.17 |
-8.58 |
-0.62 |
0 |
|
|
50995 |
12013602 |
1 |
O2C9H12 |
A2B9C12 |
-73.71 |
5.55 |
-9.88 |
0.43 |
0 |
|
|
50996 |
12013603 |
2 |
OC5H7 |
AB5C7 |
-82.89 |
5.06 |
-9.66 |
0.48 |
0 |
|
|
50997 |
12013604 |
1 |
O2C9H12 |
A2B9C12 |
-78.55 |
5.8 |
-9.65 |
0.6 |
0 |
|
|
50998 |
12013606 |
1 |
O2C9H12 |
A2B9C12 |
-74.74 |
5.57 |
-9.99 |
0.38 |
0 |
|
|
50999 |
12013607 |
2 |
OC5H7 |
AB5C7 |
-79.21 |
5.48 |
-9.92 |
0.4 |
0 |
|
|
51000 |
12013608 |
1 |
O2C11H16 |
A2B11C16 |
-83.9 |
5.48 |
-9.88 |
0.43 |
0 |
|
|
51001 |
12013609 |
1 |
ON2C12H14 |
AB2C12D14 |
49.45 |
3.5 |
-9.06 |
-0.42 |
0 |
|
|
51002 |
12013610 |
1 |
ON2C12H14 |
AB2C12D14 |
51.28 |
3.5 |
-8.95 |
-0.68 |
0 |
|
|
51003 |
12013611 |
1 |
ON2H14C16 |
AB2C14D16 |
89.07 |
3.3 |
-8.9 |
-0.86 |
0 |
|
|
51004 |
12013614 |
2 |
NOH8C10 |
ABC8D10 |
66.78 |
3.25 |
-8.77 |
-1.03 |
0 |
|
|
51005 |
12013615 |
2 |
NOC6H7 |
ABC6D7 |
22.16 |
4.21 |
-9.08 |
-0.88 |
0 |
|
|
51006 |
12013616 |
1 |
N3O6C31H33 |
A3B6C31D33 |
-71.82 |
8.7 |
-8.84 |
-0.66 |
0 |
|
|
51007 |
12013618 |
2 |
N2H13C17 |
A2B13C17 |
185.59 |
14.6 |
-8.27 |
-0.8 |
0 |
|
|
51008 |
12013619 |
2 |
ON2H13C17 |
AB2C13D17 |
125.24 |
15.39 |
-8.18 |
-0.76 |
0 |
|
|
51009 |
12013621 |
1 |
FNC12H14 |
ABC12D14 |
-7.89 |
2.96 |
-8.6 |
0.09 |
0 |
|
|
51010 |
12013622 |
1 |
NC13H17 |
AB13C17 |
29.62 |
2.38 |
-8.37 |
0.47 |
0 |
|
|
51014 |
12013626 |
1 |
SO3N4C22H22 |
AB3C4D22E22 |
-37.94 |
7.53 |
-8.74 |
-0.76 |
0 |
|
|
51015 |
12013627 |
1 |
FSO3N4H21C22 |
ABC3D4E21F22 |
-85.57 |
7.86 |
-8.84 |
-0.8 |
0 |
|
|
51017 |
12013630 |
1 |
BrNPC23H25 |
ABCD23E25 |
37.72 |
5.78 |
-7.82 |
-0.25 |
0 |
|
|
51018 |
12013631 |
1 |
BrNPH27C28 |
ABCD27E28 |
74.04 |
3.62 |
-8.3 |
-0.24 |
0 |
|
|
51019 |
12013632 |
1 |
BrNPC24H27 |
ABCD24E27 |
30.3 |
3.24 |
-8.05 |
-0.18 |
0 |
|
|
51020 |
12013633 |
1 |
BrNPH25C26 |
ABCD25E26 |
58.71 |
3.57 |
-8.27 |
-0.23 |
0 |
|
|
51021 |
12013634 |
1 |
NPC22H22 |
ABC22D22 |
65.82 |
7.26 |
-7.04 |
-0.27 |
0 |
|
|
51022 |
12013635 |
1 |
NPC23H24 |
ABC23D24 |
52.29 |
6.15 |
-7.02 |
-0.15 |
0 |
|
|
51023 |
12013636 |
1 |
NPC23H24 |
ABC23D24 |
59.43 |
6.72 |
-7.1 |
-0.3 |
0 |
|
|
51024 |
12013638 |
1 |
NPH24C26 |
ABC24D26 |
75.28 |
5.93 |
-7.19 |
-0.34 |
0 |
|
|
51025 |
12013639 |
1 |
OSC19H28 |
ABC19D28 |
-54.74 |
2.58 |
-8.32 |
0.22 |
0 |
|
|
51026 |
12013640 |
1 |
SO2C19H28 |
AB2C19D28 |
-87.55 |
2.6 |
-8.25 |
-0.09 |
0 |
|
|
51027 |
12013641 |
1 |
OSC20H30 |
ABC20D30 |
-61.44 |
2.96 |
-8.45 |
-0.08 |
0 |