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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27
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31
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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 |
| "1" | 1 | 0 | 0 | 0 | 0 | 7 | 1 | -2 | 450.499 | 4.745 | 789.622 | 336.471 | 281.492 | 171.659 | 0 | 1400.299 | 4 | 11 | 0.0160797 | 0.0278614 | 0.7665836 | 47.031 | 15.539 | 27.971 | 19.851 | 1.363 | -5.46 | -4.907 | -6.128 | 21.208 | -3.052 | 7.682 | -5.431 | 8.326 | 1.168 | 4 | -0.087 | 2 | 45.708 | 0 | 0 | 166.021 | 11 | 1 | 22 | 0 | 22 | 5 | 33 | 1 | 0 |
| "2" | 1 | 0 | 0 | 0 | 0 | 7 | 1 | -2 | 436.472 | 6.169 | 778.686 | 280.039 | 296.253 | 202.395 | 0 | 1359.258 | 5 | 11 | 0.0279939 | 0.0315875 | 0.7620856 | 45.682 | 15.719 | 29.205 | 21.599 | 0.894 | -5.224 | -4.587 | -6.347 | 15.365 | -3.259 | 5.423 | -5.594 | 8.329 | 1.247 | 5 | -0.23 | 2 | 40.46 | 0 | 0 | 175.288 | 11 | 1 | 22 | 0 | 22 | 5 | 32 | 1 | 0 |
| "III" | 1 | 0 | 0 | 0 | 0 | 10 | 1 | -2 | 480.525 | 9.441 | 801.89 | 319.164 | 328.54 | 154.186 | 0 | 1464.057 | 5 | 12.07. | 0.0608845 | 0.0354139 | 0.7775993 | 47.489 | 16.507 | 31.299 | 22.559 | 0.64 | -4.667 | -4.802 | -5.866 | 7.592 | -3.662 | 2.531 | -6.071 | 8.497 | 1.168 | 5 | -0.342 | 2 | 33.49 | 0 | 0 | 187.54 | 12 | 1 | 22 | 0 | 22 | 5 | 35 | 1 | 0 |
| "IV" | 1 | 0 | 0 | 0 | 0 | 7 | 1 | -2 | 437.46 | 7.879 | 772.828 | 280.2 | 307.188 | 185.44 | 0 | 1346.525 | 5 | 12 | 0.0461052 | 0.0347203 | 0.7630599 | 45.01 | 15.547 | 29.787 | 22.529 | 0.368 | -4.902 | -4.267 | -6.25 | 12.101 | -3.376 | 4.189 | -5.856 | 8.553 | 1.33 | 6 | -0.398 | 2 | 35.52 | 0 | 0 | 185.679 | 12 | 1 | 22 | 0 | 22 | 5 | 32 | 1 | 0 |
| "V" | 2 | 0 | 0 | 1 | 0 | 7 | 0 | -2 | 422.446 | 6.241 | 725.646 | 181.094 | 344.617 | 199.935 | 0 | 1269.334 | 6 | 11 | 0.0306867 | 0.0371316 | 0.7813114 | 42.059 | 15.308 | 29.733 | 23.248 | 0.432 | -4.371 | -4.265 | -4.217 | 1.354 | -3.622 | 0.499 | -6.494 | 8.295 | 1.263 | 5 | -0.596 | 1 | 5.91 | 0 | 0 | 187.754 | 11 | 2 | 22 | 0 | 22 | 5 | 31 | 1 | 0 |
| "VI" | 3 | 0 | 0 | 0 | 1 | 7 | 0 | -2 | 421.461 | 5.668 | 731.798 | 180.158 | 351.38 | 200.261 | 0 | 1281.82 | 7 | 11.05. | 0.0250597 | 0.0415772 | 0.7798154 | 42.562 | 15.711 | 31.587 | 27.952 | -1.021 | -3.068 | -3.372 | -4.675 | 2.372 | -3.711 | 1.476 | -6.618 | 8.211 | 1.211 | 6 | -0.846 | 1 | 1.765 | 0 | 36.264 | 191.45 | 11 | 2 | 22 | 0 | 22 | 5 | 31 | 1 | 0 |
| "VII" | 0 | 0 | 0 | 0 | 0 | 8 | 1 | -2 | 436.472 | 5.58 | 765.666 | 295.005 | 275.678 | 194.984 | 0 | 1353.915 | 5 | 11 | 0.0230011 | 0.0321246 | 0.7730123 | 44.755 | 15.41 | 28.718 | 21.157 | 1.017 | -4.868 | -4.592 | -6.135 | 24.079 | -2.994 | 8.812 | -5.145 | 8.297 | 1.257 | 5 | -0.264 | 2 | 44.67 | 0 | 0 | 170.031 | 11 | 1 | 21 | 0 | 21 | 4 | 32 | 0 | 0 |
| "3" | 1 | 0 | 0 | 0 | 0 | 8 | 1 | -2 | 464.526 | 4.469 | 813.94 | 367.866 | 285.124 | 160.95 | 0 | 1450.705 | 4 | 11 | 0.0137674 | 0.027029 | 0.7614216 | 48.303 | 16.003 | 28.341 | 19.641 | 1.617 | -5.675 | -5.168 | -6.16 | 19.591 | -3.197 | 7.051 | -5.439 | 8.559 | 1.104 | 4 | -0.02 | 2 | 46.58 | 0 | 0 | 166.034 | 11 | 1 | 22 | 0 | 22 | 5 | 34 | 1 | 0 |
| "4" | 2 | 0 | 0 | 0 | 0 | 11 | 1 | -2 | 494.552 | 6.25 | 854.242 | 353.439 | 341.081 | 159.723 | 0 | 1531.422 | 5 | 12.07. | 0.0255086 | 0.0332436 | 0.7521663 | 49.596 | 17.454 | 31.475 | 22.587 | 0.903 | -5.28 | -5.058 | -6.304 | 5.773 | -4.119 | 1.882 | -6.187 | 8.584 | 1.116 | 5 | -0.283 | 2 | 32.901 | 0 | 0 | 189.181 | 12 | 1 | 22 | 0 | 22 | 5 | 36 | 1 | 0 |
| "5" | 1 | 0 | 0 | 0 | 0 | 9 | 1 | -2 | 474.521 | 3.421 | 830.126 | 339.337 | 285.199 | 205.589 | 0 | 1475.386 | 04.05. | 11 | 0.0079309 | 0.0281096 | 0.7550198 | 49.075 | 16.715 | 29.27 | 20.496 | 1.728 | -5.726 | -5.322 | -6.476 | 19.559 | -3.314 | 7.039 | -5.187 | 8.61 | 1.127 | 5 | -0.036 | 2 | 47.216 | 0 | 0 | 166.001 | 11 | 1 | 22 | 0 | 22 | 5 | 35 | 2 | 0 |
| "9" | 3 | 0 | 0 | 0 | 0 | 9 | 1 | -2 | 526.597 | 8.691 | 879.217 | 303.786 | 270.798 | 304.632 | 0 | 1622.374 | 4 | 11 | 0.0465589 | 0.0250223 | 0.759457 | 55.904 | 18.534 | 31.626 | 20.457 | 2.915 | -6.548 | -6.709 | -6.877 | 26.787 | -3.109 | 9.888 | -4.573 | 8.318 | 1.003 | 5 | 0.349 | 1 | 43.656 | 0 | 0 | 160.638 | 11 | 2 | 28 | 0 | 28 | 5 | 39 | 1 | 0 |
| "22" | 1 | 0 | 0 | 0 | 0 | 7 | 1 | -2 | 454.506 | 8.928 | 774.977 | 274.919 | 309.229 | 158.929 | 31.899 | 1365.237 | 4 | 11 | 0.0583787 | 0.028388 | 0.7679774 | 45.506 | 15.526 | 28.29 | 19.929 | 1.072 | -5.374 | -4.981 | -6.044 | 11.574 | -3.276 | 5.97 | -5.987 | 8.597 | 1.164 | 4 | -0.166 | 2 | 39.299 | 0 | 0 | 175.274 | 11 | 1 | 22 | 0 | 22 | 5 | 32 | 1 | 0 |
| "11" | 1 | 0 | 0 | 0 | 1 | 8 | 1 | -2 | 450.499 | 9.84 | 812.976 | 310.628 | 291.152 | 211.197 | 0 | 1420.998 | 5 | 11 | 0.068141 | 0.0302552 | 0.7518816 | 47.594 | 16.411 | 30.344 | 23.252 | 0.658 | -4.787 | -4.201 | -5.18 | 11.089 | -3.352 | 6.116 | -5.373 | 7.934 | 1.116 | 7 | -0.472 | 2 | 36.541 | 0 | 23.869 | 175.688 | 11 | 1 | 22 | 0 | 22 | 5 | 33 | 2 | 0 |
| "21" | 1 | 0 | 0 | 0 | 0 | 7 | 1 | -2 | 436.472 | 2.312 | 774.224 | 277.51 | 297.022 | 199.692 | 0 | 1355.74 | 5 | 11 | 0.0039434 | 0.0317695 | 0.7651548 | 45.515 | 15.653 | 28.831 | 21.575 | 0.871 | -5.157 | -4.587 | -6.284 | 15.109 | -3.241 | 5.325 | -5.618 | 8.247 | 1.208 | 6 | -0.232 | 2 | 40.192 | 0 | 0 | 174.464 | 11 | 1 | 22 | 0 | 22 | 5 | 32 | 1 | 0 |
| "25" | 0 | 0 | 0 | 0 | 0 | 5 | 0 | -2 | 317.352 | 3.365 | 575.859 | 28.747 | 204.255 | 342.857 | 0 | 989.904 | 5 | 6 | 0.0114354 | 0.0232981 | 0.83415 | 33.526 | 12.354 | 22.071 | 16.957 | 1.353 | -3.495 | -4.235 | -5.851 | 114.538 | -1.695 | 47.554 | -3.596 | 8.282 | 1.053 | 4 | -0.239 | 3 | 71.719 | 0 | 0 | 111.427 | 7 | 0 | 20 | 0 | 20 | 0 | 24 | 0 | 0.026 |
| "27" | 0 | 0 | 0 | 0 | 0 | 5 | 0 | -2 | 295.303 | 3.335 | 555.387 | 38.56 | 252.323 | 264.505 | 0 | 928.178 | 5 | 07.05. | 0.0119811 | 0.0301961 | 0.8285591 | 30.307 | 11.509 | 21.841 | 18.179 | 0.101 | -3.011 | -3.188 | -5.568 | 40.098 | -2.188 | 15.293 | -4.758 | 8.673 | 1.145 | 2 | -0.52 | 2 | 56.232 | 0 | 0 | 135.754 | 8 | 0 | 16 | 0 | 16 | 0 | 22 | 0 | 0.005 |
| "28" | 0 | 0 | 0 | 0 | 0 | 5 | 0 | -2 | 363.301 | 7.565 | 583.435 | 39.639 | 229.095 | 213.34 | 101.361 | 1014.465 | 5 | 07.05. | 0.0564082 | 0.0287444 | 0.836882 | 33.272 | 11.206 | 23.84 | 17.776 | 1.088 | -3.839 | -4.371 | -5.189 | 66.588 | -1.67 | 95.025 | -4.51 | 8.741 | 1.286 | 3 | -0.333 | 3 | 65.948 | 101.361 | 0 | 135.097 | 8 | 0 | 16 | 0 | 16 | 0 | 26 | 0 | 0.002 |
| "6" | 1 | 0 | 0 | 0 | 0 | 9 | 1 | -2 | 478.553 | 1.581 | 855.371 | 408.886 | 279.759 | 166.726 | 0 | 1528.6 | 4 | 11 | 0.0016349 | 0.0257198 | 0.7502505 | 50.834 | 16.834 | 28.972 | 19.523 | 2.111 | -6.166 | -5.432 | -6.368 | 22.026 | -3.292 | 8.003 | -5.224 | 8.266 | 1.129 | 4 | 0.107 | 2 | 50.383 | 0 | 0 | 165.474 | 11 | 1 | 22 | 0 | 22 | 5 | 35 | 2 | 0 |
| "7" | 1 | 0 | 0 | 0 | 0 | 8 | 1 | -2 | 464.526 | 1.584 | 821.854 | 375.35 | 279.787 | 166.716 | 0 | 1467.465 | 4 | 11 | 0.001709 | 0.0267688 | 0.7598871 | 49.029 | 16.176 | 28.409 | 19.663 | 1.759 | -5.799 | -5.168 | -6.212 | 22.013 | -3.149 | 7.998 | -5.321 | 8.266 | 1.129 | 4 | 0.018 | 2 | 48.315 | 0 | 0 | 165.483 | 11 | 1 | 22 | 0 | 22 | 5 | 34 | 2 | 0 |
| "10" | 0 | 0 | 0 | 0 | 0 | 6 | 0 | -2 | 392.463 | 1.643 | 693.913 | 292.733 | 234.569 | 166.61 | 0 | 1238.856 | 4 | 9 | 0.0021788 | 0.0259399 | 0.80391 | 41.164 | 13.49 | 24.566 | 17.518 | 1.517 | -4.664 | -4.529 | -5.499 | 59.086 | -2.218 | 23.252 | -4.68 | 8.259 | 1.142 | 3 | -0.062 | 3 | 67.535 | 0 | 0 | 130.989 | 9 | 0 | 22 | 0 | 22 | 5 | 29 | 0 | 0 |
| "14" | 1 | 1 | 0 | 0 | 0 | 10 | 0 | -2 | 444.495 | 3.84 | 817.302 | 203.704 | 253.078 | 360.52 | 0 | 1417.911 | 6 | 9.75 | 0.0103977 | 0.0292212 | 0.7468187 | 47.613 | 17.431 | 30.296 | 22.045 | 1.438 | -4.264 | -4.343 | -8.074 | 9.837 | -2.666 | 3.705 | -6.016 | 8.529 | 1.026 | 6 | -0.14 | 2 | 40.175 | 0 | 0 | 157.116 | 10 | 1 | 22 | 0 | 22 | 0 | 33 | 1 | 0 |
| "15" | 1 | 1 | 0 | 0 | 0 | 11 | 0 | -2 | 474.521 | 6.791 | 854.971 | 283.908 | 256.468 | 314.594 | 0 | 1494.792 | 6 | 10.05. | 0.0308547 | 0.0300825 | 0.739493 | 49.609 | 17.941 | 31.568 | 22.365 | 1.535 | -4.508 | -4.644 | -7.974 | 9.135 | -2.828 | 3.42 | -6.144 | 8.56 | 1.064 | 7 | -0.123 | 2 | 27.211 | 0 | 0 | 162.203 | 11 | 2 | 22 | 0 | 22 | 0 | 35 | 2 | 0 |
| "16" | 0 | 1 | 0 | 0 | 0 | 9 | 0 | -2 | 403.443 | 4.831 | 729.744 | 165.285 | 206.944 | 357.515 | 0 | 1266.893 | 5 | 7.75 | 0.0184211 | 0.0237474 | 0.7759269 | 42.182 | 15.217 | 25.879 | 18.286 | 1.799 | -3.669 | -4.34 | -7.589 | 26.937 | -1.872 | 11.006 | -5.273 | 8.478 | 0.973 | 5 | -0.054 | 2 | 63.081 | 0 | 0 | 128.526 | 9 | 0 | 22 | 0 | 22 | 0 | 30 | 0 | 0 |
| "17" | 0 | 1 | 0 | 0 | 0 | 11 | 0 | -2 | 463.495 | 5.287 | 803.573 | 321.941 | 206.952 | 274.68 | 0 | 1422.405 | 5 | 9.25 | 0.0196525 | 0.0257396 | 0.7611823 | 46.331 | 16.213 | 27.926 | 18.937 | 2.075 | -4.156 | -4.961 | -7.432 | 26.933 | -2.082 | 11.004 | -5.372 | 8.476 | 0.971 | 7 | -0.002 | 2 | 51.734 | 0 | 0 | 139.612 | 11 | 1 | 22 | 0 | 22 | 0 | 34 | 1 | 0 |
| "18" | 0 | 1 | 0 | 0 | 0 | 8 | 0 | -2 | 373.416 | 3.977 | 692.668 | 72.587 | 206.947 | 413.134 | 0 | 1191.235 | 5 | 7 | 0.0132806 | 0.0225974 | 0.7845817 | 40.328 | 14.841 | 24.899 | 18.057 | 1.685 | -3.407 | -4.025 | -7.714 | 26.936 | -1.761 | 11.005 | -5.173 | 8.492 | 0.988 | 4 | -0.08 | 2 | 62.412 | 0 | 0 | 120.244 | 8 | 0 | 22 | 0 | 22 | 0 | 28 | 0 | 0.001 |
| "23" | 0 | 0 | 0 | 0 | 0 | 7 | 0 | -2 | 371.401 | 5.842 | 675.041 | 31.064 | 253.697 | 390.28 | 0 | 1161.072 | 5 | 8 | 0.0293956 | 0.0264999 | 0.7914212 | 39.545 | 14.699 | 25.637 | 19.383 | 1.351 | -4.322 | -4.72 | -6.768 | 38.913 | -2.559 | 14.805 | -4.148 | 8.346 | 1.244 | 4 | -0.223 | 3 | 63.316 | 0 | 0 | 138.473 | 8 | 0 | 22 | 0 | 22 | 0 | 28 | 0 | 0.001 |
| "26" | 0 | 0 | 0 | 0 | 0 | 9 | 0 | -2 | 414.469 | 9.231 | 770.859 | 100.68 | 257.3 | 412.879 | 0 | 1329.703 | 6 | 08.05. | 0.0640883 | 0.0270097 | 0.7586239 | 45.225 | 16.887 | 29.701 | 21.308 | 1.932 | -5.199 | -5.247 | -7.407 | 35.968 | -2.96 | 13.598 | -3.943 | 8.328 | 1.251 | 5 | -0.115 | 2 | 53.147 | 0 | 0 | 148.927 | 9 | 1 | 22 | 0 | 22 | 0 | 31 | 0 | 0 |
