Selected Cell
Cell:
Value:
Sheet1
A
B
C
D
E
F
G
H
I
J
K
L
M
N
O
P
Q
R
S
T
U
V
W
X
Y
Z
AA
AB
AC
AD
AE
AF
AG
AH
AI
AJ
AK
AL
AM
AN
AO
AP
AQ
AR
AS
AT
AU
AV
AW
AX
AY
AZ
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
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25
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28
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31
32
33
34
35
| molecule | #stars | #amine | #amidine | #acid | #amide | #rotor | #rtvFG | CNS | mol_MW | dipole | SASA | FOSA | FISA | PISA | WPSA | volume | donorHB | accptHB | dip^2/V | ACxDN^.5/SA | glob | QPpolrz | QPlogPC16 | QPlogPoct | QPlogPw | QPlogPo/w | QPlogS | CIQPlogS | QPlogHERG | QPPCaco | QPlogBB | QPPMDCK | QPlogKp | IP(eV) | EA(eV) | #metab | QPlogKhsa | HumanOralAbsorption | PercentHumanOralAbsorption | SAfluorine | SAamideO | PSA | #NandO | RuleOfFive | #ringatoms | #in34 | #in56 | #noncon | #nonHatm | RuleOfThree | Jm |
| "5a" | 5 | 0 | 0 | 0 | 2 | 12 | 0 | -2 | 493.567 | 10.45 | 832.506 | 285.677 | 378.061 | 168.767 | 0 | 1514.432 | 7 | 13.2 | 0.072113 | 0.0419504 | 0.7660863 | 48.36 | 17.96 | 35.095 | 30.501 | -1.162 | -2.519 | -3.439 | -3.373 | 0.855 | -4.454 | 0.786 | -6.741 | 8.065 | 0.974 | 7 | -1.144 | 1 | 0 | 0 | 60.151 | 204.411 | 12 | 2 | 22 | 0 | 22 | 5 | 36 | 2 | 0 |
| "5b" | 4 | 0 | 0 | 0 | 2 | 12 | 0 | -2 | 479.541 | 7.564 | 809.978 | 278.468 | 363.537 | 167.973 | 0 | 1467.121 | 7 | 13.2 | 0.0389989 | 0.0431171 | 0.7709075 | 46.459 | 17.377 | 33.912 | 29.807 | -1.319 | -2.449 | -3.197 | -3.291 | 1.341 | -4.238 | 1.108 | -6.476 | 8.039 | 0.969 | 7 | -1.23 | 1 | 0 | 0 | 52.916 | 201.496 | 12 | 2 | 21 | 0 | 21 | 4 | 35 | 2 | 0.001 |
| "5c" | 2 | 0 | 0 | 0 | 0 | 9 | 1 | -2 | 478.553 | 0.872 | 838.436 | 403.04 | 275.943 | 159.452 | 0 | 1507.957 | 4 | 11 | 0.0005044 | 0.0262393 | 0.7584983 | 49.938 | 16.491 | 28.652 | 19.407 | 2.017 | -5.897 | -5.432 | -6.2 | 23.941 | -3.177 | 8.758 | -5.179 | 8.263 | 1.174 | 4 | 0.07 | 2 | 50.482 | 0 | 0 | 163.547 | 11 | 1 | 22 | 0 | 22 | 5 | 35 | 1 | 0 |
| "5d" | 0 | 0 | 0 | 0 | 0 | 8 | 0 | -2 | 399.454 | 4.79 | 709.406 | 139.358 | 235.281 | 334.767 | 0 | 1260.621 | 4 | 8 | 0.0182 | 0.0225541 | 0.795536 | 42.356 | 14.906 | 24.843 | 17.278 | 2.188 | -4.817 | -5.323 | -6.437 | 58.174 | -2.397 | 22.865 | -3.908 | 8.474 | 0.99 | 3 | 0.037 | 3 | 71.341 | 0 | 0 | 127.196 | 8 | 0 | 22 | 0 | 22 | 0 | 30 | 0 | 0.001 |
| "5e" | 0 | 1 | 0 | 0 | 0 | 11 | 0 | -2 | 493.567 | 6.193 | 801.369 | 171.279 | 195.383 | 434.707 | 0 | 1493.072 | 4 | 8.25 | 0.0256907 | 0.0205898 | 0.7883512 | 50.687 | 17.522 | 27.906 | 17.492 | 3.362 | -4.525 | -6.354 | -7.756 | 34.672 | -1.797 | 14.458 | -4.596 | 8.529 | 1.043 | 6 | 0.432 | 2 | 74.191 | 0 | 0 | 118.799 | 9 | 0 | 28 | 0 | 28 | 0 | 37 | 0 | 0 |
| "5f" | 0 | 1 | 0 | 0 | 0 | 9 | 0 | -2 | 417.469 | 6.18 | 732.798 | 208.578 | 195.229 | 328.991 | 0 | 1303.632 | 4 | 8.25 | 0.0292922 | 0.0225164 | 0.7875604 | 43.38 | 15.018 | 25.223 | 17.048 | 2.089 | -3.744 | -4.528 | -7.265 | 34.789 | -1.679 | 14.511 | -5.157 | 8.488 | 0.994 | 5 | 0.051 | 2 | 66.763 | 0 | 0 | 119.942 | 9 | 0 | 22 | 0 | 22 | 0 | 31 | 0 | 0.001 |
