Microsource Spectrum01500184

01500184
  -ISIS-  05100513512D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.4167   -0.6167    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0667   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167   -2.1250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7250   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4167    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    0.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    0.5083    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.3750   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0250   -0.6167    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -0.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1042   -2.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1167    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1833    0.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333    1.2583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
 10  7  2  0  0  0  0
 11  9  1  0  0  0  0
 12 17  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 12  1  0  0  0  0
 20 15  2  0  0  0  0
 21 20  1  0  0  0  0
  5  3  1  0  0  0  0
 21 16  2  0  0  0  0
 13  8  2  0  0  0  0
M  END
>  <ID> (98)
01500184

>  <MOLENAME> (98)
CHLORPROMAZINE

>  <plate> (98)
013022

>  <position> (98)
E02

>  <therap> (98)
antiemetic, antipsychotic

>  <cas#> (98)
50-53-3

>  <source> (98)
synthetic

$$$$

N1(c2c(Sc3c1cccc3)ccc(c2)Cl)CCCN(C)C	01500184

InChI=1/C17H19ClN2S/c1-19(2)10-5-11-20-14-6-3-4-7-16(14)21-17-9-8-13(18)12-15(17)20/h3-4,6-9,12H,5,10-11H2,1-2H3

To be implemented TODO

Library	Microsource Spectrum
ID	01500184
Name	CHLORPROMAZINE
Formula	C17H19ClN2S
Molecular Weight	318.864

Format	Plate	Well
384	6	I04
96	22	E02

Physicochemical Properties

ACG 0

AOH 0

ARB 12

AT 21.000

AlogP98 4.740

B 0

BAG 1.000

BIC 0.728

BON 23.000

Br 0

CHI-0 14.820

CHI-1 10.148

CHI-2 9.275

CHI-3_C 1.439

CHI-3_CH 0

CHI-3_P 7.302

CHI-V-0 13.916

CHI-V-1 8.331

CHI-V-2 7.011

CHI-V-3_C 1.067

CHI-V-3_CH 0

CHI-V-3_P 4.940

CIC 0.857

Cl 1.000

E-ADJ-mag 384

E-DIST-mag 4647.705

F 0

FRB 0.174

GDI 5.262

GRA 0.743

HA1 2

HA2 1.000

HAL 1.000

HD1 1.000

HD2 1.000

Hbond acceptor 3.000

Hbond donor 0

I 0

IAC-Total 60.680

IC 3.535

JX 1.882

KS1 15.879

KS2 7.051

Kappa-1 15.879

Kappa-1-AM 14.639

Kappa-2 7.051

Kappa-2-AM 6.222

Kappa-3 3.673

Kappa-3-AM 3.152

LGP 3.542

MR 90.252

N 2

NO2 0

O 0

OSO 0

P 0

PHI 4.338

POL 32.980

ROT 4

Rotlbonds 4

S 1.000

SC-0 21.000

SC-1 23.000

SC-2 32

SC-3_C 7.000

SC-3_CH 0

SC-3_P 42

SIC 0.805

SO 0

SO2 0

TDI 9.000

TRA 1.000

V-ADJ-mag 254.084

V-DIST-mag 3752.914

Wiener 896

ZI1 110

Zagreb 110

show 66 more...

Sample Information

therap antiemetic, antipsychotic

source synthetic

cas# 50-53-3

weight 318.86416

position E02

Relevant Screens

Screen ID	Screen Name	Compound Activity
243	Identification of ROP/GAP interaction inhibitors	score: 3