ChemBridge Microformat6168516

 PyChem

 33 37  0  0  0  0  0  0  0  0999V 2000
    6.1000   -2.3917    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    6.8167   -2.8042    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    6.8125   -1.1542    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    6.0917   -1.5667    0.0000 C   0  0  3  1  0  0  1  0  0  0  0  0
    7.5250   -2.3917    0.0000 N   0  0  0  1  0  0  1  0  0  0  0  0
    5.4875   -2.9500    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    7.5292   -1.5667    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    5.3792   -1.1542    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    6.6417   -3.6125    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    4.6292   -1.4917    0.0000 O   0  0  0  1  0  0  1  0  0  0  0  0
    5.8250   -3.7000    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    4.0792   -0.8792    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    6.8167   -0.3292    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    5.2917   -0.3417    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    4.4875   -0.1667    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    0.8000   -1.2250    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    3.2625   -0.9667    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    4.6792   -2.7792    0.0000 O   0  0  0  1  0  0  1  0  0  0  0  0
    1.6167   -1.1417    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    6.1000    0.0833    0.0000 O   0  0  0  1  0  0  1  0  0  0  0  0
    0.4625   -1.9792    0.0000 O   0  0  0  1  0  0  1  0  0  0  0  0
    2.7750   -0.3000    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    2.9292   -1.7250    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    1.9542   -0.3875    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    2.1042   -1.8042    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    0.3125   -0.5542    0.0000 O   0  0  0  1  0  0  1  0  0  0  0  0
    7.5292    0.0750    0.0000 O   0  0  0  1  0  0  1  0  0  0  0  0
    8.2417   -1.1542    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    7.1375   -4.2750    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    5.4917   -4.4417    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    7.5292    0.9000    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    5.9792   -5.1167    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
    6.8000   -5.0292    0.0000 C   0  0  0  1  0  0  1  0  0  0  0  0
 11  6  1  0  0  0  0
 12 10  1  0  0  0  0
 16 19  1  0  0  0  0
  7  5  1  0  0  0  0
 15 14  1  0  0  0  0
 23 17  1  0  0  0  0
 14  8  2  0  0  0  0
 13  3  1  0  0  0  0
  3  4  1  0  0  0  0
 27 13  1  0  0  0  0
 30 11  1  0  0  0  0
 31 27  1  0  0  0  0
 18  6  2  0  0  0  0
  8  4  1  0  0  0  0
 22 17  2  0  0  0  0
 19 25  1  0  0  0  0
 21 16  2  0  0  0  0
  9  2  1  0  0  0  0
  7  3  2  0  0  0  0
 24 22  1  0  0  0  0
 11  9  2  0  0  0  0
 32 30  2  0  0  0  0
  5  2  1  0  0  0  0
 17 12  1  0  0  0  0
 25 23  2  0  0  0  0
 24 19  2  0  0  0  0
 33 32  1  0  0  0  0
 10  8  1  0  0  0  0
 26 16  1  0  0  0  0
 29  9  1  0  0  0  0
  6  1  1  0  0  0  0
 20 13  2  0  0  0  0
  4  1  1  0  0  0  0
  2  1  2  0  0  0  0
 12 15  2  0  0  0  0
 33 29  2  0  0  0  0
 28  7  1  0  0  0  0
M  END
> <ID>
6168516

> <supplier>
UCR
:Coordinates: B05
:Row: B
:Col: 05
:Plate: 10684

> <clogP>
3.700000000000000e+000

> <RB>
4

> <Code>
E-Set-2

> <tPSA>
1.058400000000000e+002

> <H_Acceptors>
6

> <H_Donors>
2

$$$$

C12=C(NC(=C(C1c1oc(cc1)c1ccc(C(=O)O)cc1)C(=O)OC)C)c1c(C2=O)cccc1

InChI=1/C26H19NO6/c1-13-20(26(31)32-2)21(22-23(27-13)16-5-3-4-6-17(16)24(22)28)19-12-11-18(33-19)14-7-9-15(10-8-14)25(29)30/h3-12,21,27H,1-2H3,(H,29,30)/f/h29H

To be implemented TODO

Library	ChemBridge Microformat
ID	6168516
Name
Formula	C26H19NO6
Molecular Weight	439.424

Format	Plate	Well
96	59	B05
384	15	D09

Physicochemical Properties

ACG 1.000

AOH 0

ARB 17.000

AT 33.000

AlogP98 3.450

B 0

BAG 0

BIC 0.669

BON 37.000

Br 0

CHI-0 23.275

CHI-1 15.901

CHI-2 14.718

CHI-3_C 2.405

CHI-3_CH 0

CHI-3_P 13.177

CHI-V-0 17.839

CHI-V-1 10.282

CHI-V-2 7.836

CHI-V-3_C 0.980

CHI-V-3_CH 0

CHI-V-3_P 5.982

CIC 1.258

Cl 0

E-ADJ-mag 745.950

E-DIST-mag 13882.999

F 0

FRB 0.135

GDI 7.952

GRA 0.813

HA1 5.000

HA2 7.000

HAL 0

HD1 1.000

HD2 2

Hbond acceptor 6

Hbond donor 2

I 0

IAC-Total 77.991

IC 3.787

JX 1.582

KS1 24.684

KS2 10.166

Kappa-1 24.684

Kappa-1-AM 20.812

Kappa-2 10.166

Kappa-2-AM 7.809

Kappa-3 4.500

Kappa-3-AM 3.257

LGP 3.380

MR 114.892

N 1.000

NO2 0

O 6

OSO 0

P 0

PHI 4.925

POL 108.670

ROT 5.000

Rotlbonds 6

S 0

SC-0 33.000

SC-1 37.000

SC-2 55.000

SC-3_C 14

SC-3_CH 0

SC-3_P 80

SIC 0.751

SO 0

SO2 0

TDI 14

TRA 1.000

V-ADJ-mag 459.500

V-DIST-mag 10686.760

Wiener 3032

ZI1 184

Zagreb 184

show 66 more...

Sample Information

clogP 3.700000000000000e+000

tPSA 1.058400000000000e+002

Code E-Set-2

weight 441.43216

H_Donors 2

H_Acceptors 6

RB 4

supplier UCR :Coordinates: B05 :Row: B :Col: 05 :Plate: 10684

Relevant Screens

Screen ID	Screen Name	Compound Activity
217	Drug-induced "vacuolar protein sorting" phenotype in yeast	no information
238	Link Between Endomembrane Trafficking and Gravitropism	score: 0