ChemBridge Diverset 20K5711337

5711337
  -ISIS-  11020514242D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.7042    0.1708    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9292    0.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8042    0.6333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.8500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2167    0.7833    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6375   -0.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0375    0.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2792    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3042   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9792   -0.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7000   -1.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5542   -0.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2375    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8625    0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7958    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833    1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    1.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6500   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5958    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8000    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6208    1.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5833    1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7  2  1  0  0  0  0
  8  1  1  0  0  0  0
  9  1  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  2  0  0  0  0
 12  4  1  0  0  0  0
 13  4  1  0  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
 17 20  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 20 19  2  0  0  0  0
 21 18  1  0  0  0  0
 22 17  1  0  0  0  0
 23 22  1  0  0  0  0
  5 13  1  0  0  0  0
  6 12  1  0  0  0  0
  5 14  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <ID> (5711337)
5711337

>  <Plate> (5711337)
30640

>  <Col> (5711337)
06

>  <Row> (5711337)
C

>  <Supplier> (5711337)
ChemBridge

>  <Coordinates> (5711337)
C06

>  <clogP> (5711337)
3.790000000000000e+000

>  <RB> (5711337)
3

>  <Code> (5711337)
NE385-2

>  <tPSA> (5711337)
5.036000000000001e+001

>  <Hacc> (5711337)
2

>  <Hdon> (5711337)
2

>  <Amount> (5711337)
1umol

>  <LogSw> (5711337)
-4.730000000000000e+000

>  <Volume> (5711337)
100ul

$$$$

C12(NC(=O)NCc3ccc(cc3)OC)CC3CC(C2)CC(C1)C3	5711337

InChI=1/C19H26N2O2/c1-23-17-4-2-13(3-5-17)12-20-18(22)21-19-9-14-6-15(10-19)8-16(7-14)11-19/h2-5,14-16H,6-12H2,1H3,(H2,20,21,22)/f/h20-21H

To be implemented TODO

Library	ChemBridge Diverset 20K
ID	5711337
Name
Formula	C19H26N2O2
Molecular Weight	314.422

Format	Plate	Well
384	22	E12

Physicochemical Properties

ACG 0

AOH 0

ARB 6

AT 23.000

AlogP98 3.080

B 0

BAG 0

BIC 0.689

BON 26

Br 0

CHI-0 15.864

CHI-1 11.139

CHI-2 10.599

CHI-3_C 2.016

CHI-3_CH 0

CHI-3_P 8.558

CHI-V-0 13.808

CHI-V-1 8.830

CHI-V-2 7.854

CHI-V-3_C 1.401

CHI-V-3_CH 0

CHI-V-3_P 6.029

CIC 1.142

Cl 0

E-ADJ-mag 474.842

E-DIST-mag 6125.855

F 0

FRB 0.231

GDI 10.854

GRA 0.410

HA1 4

HA2 4

HAL 0

HD1 2

HD2 2

Hbond acceptor 2

Hbond donor 2

I 0

IAC-Total 68.199

IC 3.382

JX 1.295

KS1 16.467

KS2 6.719

Kappa-1 16.467

Kappa-1-AM 15.006

Kappa-2 6.719

Kappa-2-AM 5.823

Kappa-3 3.665

Kappa-3-AM 3.092

LGP 3.463

MR 89.268

N 2

NO2 0

O 2

OSO 0

P 0

PHI 3.799

POL 50.360

ROT 6

Rotlbonds 6

S 0

SC-0 23.000

SC-1 26

SC-2 38

SC-3_C 10

SC-3_CH 0

SC-3_P 49.000

SIC 0.748

SO 0

SO2 0

TDI 13.000

TRA 1.000

V-ADJ-mag 296.423

V-DIST-mag 4605.968

Wiener 1324

ZI1 128

Zagreb 128

show 66 more...

Sample Information

clogP 3.790000000000000e+000

tPSA 5.036000000000001e+001

Code NE385-2

weight 314.42194

Coordinates C06

Volume 100ul

LogSw -4.730000000000000e+000

Amount 1umol

RB 3

Supplier ChemBridge

Hdon 2

Hacc 2

show 1 more...

Relevant Screens

Screen ID	Screen Name	Compound Activity
235	Vesicular Trafficking in Root Tips	no information