ZINC22:Numbering: Difference between revisions
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This page maps ZINC22 numbering | This page maps ZINC22 numbering. ZINC numbers are built as follows: | ||
* ZINC | |||
* single character for HAC. e.g. HAC 17 = "h" | |||
* single character for LogP. e.g. LogP of 1.75 is "n" | |||
* single character for originating lab (0 = commercial source) | |||
* single character for library number (0 = commercial source) | |||
* 8 digit number in radix 62 from the dictionary 0-9a-zA-Z | |||
* for backward compatibility, HAC and LogP are 0 for ZINC-20 and previous versions (and numbers are decimal) | |||
* thus eg. | |||
* ZINChg000000001 is from ZINC-22, HAC 17, logP between 1.0 and 1.09, is from a commercial big library (Enamine, WuXi, Mcule). | |||
* ZINCfae10000001 is from a bespoke library, HAC 15, logP between 0.4 and 0.49, laboratory "e" and is library 1 from that lab. | |||
* ZINC00000000007 is from ZINC20, with unspecified HAC and LogP, and can be looked up at zinc20.docking.org/substances/7 | |||
The table of conversions for radix-62 is as follows: | |||
{| class="wikitable" | |||
|- | |||
! Digit !! HAC !! Letter !! LogP range | |||
|- | |||
| 0 || 0 || M500 || up to -5 | |||
|- | |||
| 1 || 1 || M400 || -4.99 to -4.0 | |||
|- | |||
| 2 || 2 || M300 || -3.99 to -3.0 | |||
|- | |||
| 3 || 3 || M200 || -2.99 to -2.00 | |||
|- | |||
| 4 || 4 || M100 || -1.99 to -1.00 | |||
|- | |||
| 5 || 5 || M000 || -0.99 to 0.00 | |||
|- | |||
| 6 || 6 || P000 || 0.00 to 0.09 | |||
|- | |||
| 7 || 7 || P010 || 0.10 to 0.19 | |||
|- | |||
| 8 || 8 || P020 || 0.20 to 0.29 | |||
|- | |||
| 9 || 9 || P030 || 0.30 to 0.39 | |||
|- | |||
| a || 10 || P040 || 0.40 to 0.49 | |||
|- | |||
| b || 11 || P050 || 0.50 to 0.59 | |||
|- | |||
| c || 12 || P060 || 0.60 to 0.69 | |||
|- | |||
| d || 13 || P070 || 0.70 to 0.79 | |||
|- | |||
| e || 14 || P080 || 0.80 to 0.89 | |||
|- | |||
| f || 15 || P090 || 0.90 to 0.99 | |||
|- | |||
| g || 16 || P100 || 1.00 to 1.09 | |||
|- | |||
| h || 17 || P110 || 1.10 to 1.19 | |||
|- | |||
| i || 18 || P120 || 1.20 to 1.29 | |||
|- | |||
| j || 19 || P130 || 1.30 to 1.39 | |||
|- | |||
| k || 20 || P140 || 1.40 to 1.49 | |||
|- | |||
| l || 21 || P150 || 1.50 to 1.59 | |||
|- | |||
| m || 22 || P160 || 1.60 to 1.69 | |||
|- | |||
| n || 23 || P170 || 1.70 to 1.79 | |||
|- | |||
| o || 24 || P180 || 1.80 to 1.89 | |||
|- | |||
| p || 25 || P190 || 1.90 to 1.99 | |||
|- | |||
| q || 26 || P200 || 2.00 to 2.09 | |||
|- | |||
| r || 27 || P210 || 2.10 to 2.19 | |||
|- | |||
| s || 28 || P220 || 2.20 to 2.29 | |||
|- | |||
| t || 29 || P230 || 2.30 to 2.39 | |||
|- | |||
| u || 30 || P240 || 2.40 to 2.49 | |||
|- | |||
| v || 31 || P250 || 2.50 to 2.59 | |||
|- | |||
| w || 32 || P260 || 2.60 to 2.69 | |||
|- | |||
| x || 33 || P270 || 2.70 to 2.79 | |||
|- | |||
| y || 34 || P280 || 2.80 to 2.89 | |||
|- | |||
| z || 35 || P290 || 2.90 to 2.99 | |||
|- | |||
| A || 36 || P300 || 3.00 to 3.09 | |||
|- | |||
| B || 37 || P310 || 3.10 to 3.19 | |||
|- | |||
| C || 38 || P320 || 3.20 to 3.29 | |||
|- | |||
| D || 39 || P330 || 3.30 to 3.39 | |||
|- | |||
| E || 40 || P340 || 3.40 to 3.49 | |||
|- | |||
| F || 41 || P350 || 3.50 to 3.59 | |||
|- | |||
| G || 42 || P360 || 3.60 to 3.69 | |||
|- | |||
| H || 43 || P370 || 3.70 to 3.79 | |||
|- | |||
| I || 44 || P380 || 3.80 to 3.89 | |||
|- | |||
| J || 45 || P390 || 3.90 to 3.99 | |||
|- | |||
| K || 46 || P400 || 4.00 to 4.09 | |||
|- | |||
| L || 47 || P410 || 4.10 to 4.19 | |||
|- | |||
| M || 48 || P420 || 4.20 to 4.29 | |||
|- | |||
| N || 49 || P430 || 4.30 to 4.39 | |||
|- | |||
| O || 50 || P440 || 4.40 to 4.49 | |||
|- | |||
| P || 51 || P450 || 4.50 to 4.59 | |||
|- | |||
| Q || 52 || P460 || 4.60 to 4.69 | |||
|- | |||
| R || 53 || P470 || 4.70 to 4.79 | |||
|- | |||
| S || 54 || P480 || 4.80 to 4.89 | |||
|- | |||
| T || 55 || P490 || 4.90 to 4.99 | |||
|- | |||
| U || 56 || P500 || 5.00 to 5.99 | |||
|- | |||
| V || 57 || P600 || 6.00 to 6.99 | |||
|- | |||
| W || 58 || P700 || 7.00 to 7.99 | |||
|- | |||
| X || 59 || P800 || 8.00 to 8.99 | |||
|- | |||
| Y || 60 || P900 || 9.00 and above | |||
|} | |||
[[Category:ZINC22]] | [[Category:ZINC22]] |
Latest revision as of 20:57, 28 September 2022
This page maps ZINC22 numbering. ZINC numbers are built as follows:
- ZINC
- single character for HAC. e.g. HAC 17 = "h"
- single character for LogP. e.g. LogP of 1.75 is "n"
- single character for originating lab (0 = commercial source)
- single character for library number (0 = commercial source)
- 8 digit number in radix 62 from the dictionary 0-9a-zA-Z
- for backward compatibility, HAC and LogP are 0 for ZINC-20 and previous versions (and numbers are decimal)
- thus eg.
- ZINChg000000001 is from ZINC-22, HAC 17, logP between 1.0 and 1.09, is from a commercial big library (Enamine, WuXi, Mcule).
- ZINCfae10000001 is from a bespoke library, HAC 15, logP between 0.4 and 0.49, laboratory "e" and is library 1 from that lab.
- ZINC00000000007 is from ZINC20, with unspecified HAC and LogP, and can be looked up at zinc20.docking.org/substances/7
The table of conversions for radix-62 is as follows:
Digit | HAC | Letter | LogP range |
---|---|---|---|
0 | 0 | M500 | up to -5 |
1 | 1 | M400 | -4.99 to -4.0 |
2 | 2 | M300 | -3.99 to -3.0 |
3 | 3 | M200 | -2.99 to -2.00 |
4 | 4 | M100 | -1.99 to -1.00 |
5 | 5 | M000 | -0.99 to 0.00 |
6 | 6 | P000 | 0.00 to 0.09 |
7 | 7 | P010 | 0.10 to 0.19 |
8 | 8 | P020 | 0.20 to 0.29 |
9 | 9 | P030 | 0.30 to 0.39 |
a | 10 | P040 | 0.40 to 0.49 |
b | 11 | P050 | 0.50 to 0.59 |
c | 12 | P060 | 0.60 to 0.69 |
d | 13 | P070 | 0.70 to 0.79 |
e | 14 | P080 | 0.80 to 0.89 |
f | 15 | P090 | 0.90 to 0.99 |
g | 16 | P100 | 1.00 to 1.09 |
h | 17 | P110 | 1.10 to 1.19 |
i | 18 | P120 | 1.20 to 1.29 |
j | 19 | P130 | 1.30 to 1.39 |
k | 20 | P140 | 1.40 to 1.49 |
l | 21 | P150 | 1.50 to 1.59 |
m | 22 | P160 | 1.60 to 1.69 |
n | 23 | P170 | 1.70 to 1.79 |
o | 24 | P180 | 1.80 to 1.89 |
p | 25 | P190 | 1.90 to 1.99 |
q | 26 | P200 | 2.00 to 2.09 |
r | 27 | P210 | 2.10 to 2.19 |
s | 28 | P220 | 2.20 to 2.29 |
t | 29 | P230 | 2.30 to 2.39 |
u | 30 | P240 | 2.40 to 2.49 |
v | 31 | P250 | 2.50 to 2.59 |
w | 32 | P260 | 2.60 to 2.69 |
x | 33 | P270 | 2.70 to 2.79 |
y | 34 | P280 | 2.80 to 2.89 |
z | 35 | P290 | 2.90 to 2.99 |
A | 36 | P300 | 3.00 to 3.09 |
B | 37 | P310 | 3.10 to 3.19 |
C | 38 | P320 | 3.20 to 3.29 |
D | 39 | P330 | 3.30 to 3.39 |
E | 40 | P340 | 3.40 to 3.49 |
F | 41 | P350 | 3.50 to 3.59 |
G | 42 | P360 | 3.60 to 3.69 |
H | 43 | P370 | 3.70 to 3.79 |
I | 44 | P380 | 3.80 to 3.89 |
J | 45 | P390 | 3.90 to 3.99 |
K | 46 | P400 | 4.00 to 4.09 |
L | 47 | P410 | 4.10 to 4.19 |
M | 48 | P420 | 4.20 to 4.29 |
N | 49 | P430 | 4.30 to 4.39 |
O | 50 | P440 | 4.40 to 4.49 |
P | 51 | P450 | 4.50 to 4.59 |
Q | 52 | P460 | 4.60 to 4.69 |
R | 53 | P470 | 4.70 to 4.79 |
S | 54 | P480 | 4.80 to 4.89 |
T | 55 | P490 | 4.90 to 4.99 |
U | 56 | P500 | 5.00 to 5.99 |
V | 57 | P600 | 6.00 to 6.99 |
W | 58 | P700 | 7.00 to 7.99 |
X | 59 | P800 | 8.00 to 8.99 |
Y | 60 | P900 | 9.00 and above |