1608
  Mrv0541 02231215352D          

 26 29  0  0  0  0            999 V2000
    5.2216   -2.9223    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498    2.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    1.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -1.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8463   -0.8374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7929    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    2.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0786    2.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073    0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2216   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -1.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9361   -2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5073   -2.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -1.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699   -2.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -1.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4209   -2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -2.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336   -1.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 26  3  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
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 15 19  2  0  0  0  0
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 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
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 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01608

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C#N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3OS/c22-15-16-6-7-21-19(14-16)24(18-4-1-2-5-20(18)26-21)11-3-10-23-12-8-17(25)9-13-23/h1-2,4-7,14,17,25H,3,8-13H2

> <INCHI_KEY>
LUALIOATIOESLM-UHFFFAOYSA-N

> <FORMULA>
C21H23N3OS

> <MOLECULAR_WEIGHT>
365.492

> <EXACT_MASS>
365.156183063

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9594641257595968

> <JCHEM_AVERAGE_POLARIZABILITY>
40.87398681136786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(4-hydroxypiperidin-1-yl)propyl]-10H-phenothiazine-2-carbonitrile

> <ALOGPS_LOGP>
3.78

> <JCHEM_LOGP>
3.1051113470000002

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.179288989266741

> <JCHEM_PKA_STRONGEST_BASIC>
8.37418913324778

> <JCHEM_POLAR_SURFACE_AREA>
50.5

> <JCHEM_REFRACTIVITY>
108.39740000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01608

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Periciazine

> <SYNONYMS>
10-(3-(4-Hydroxypiperidino)propyl)phenothiazine-2-carbonitrile; 2-Cyano-10-(3-(4-hydroxy-1-piperidyl)propyl)phenothiazine; 2-Cyano-10-(3-(4-hydroxypiperidino)propyl)phenothiazine; Cyano-3 ((hydroxy-4 piperidyl-1)-3 propyl)-10 phenothiazine; Periciazina; Periciazine; Périciazine; Periciazinum; Pericyazine; Piperocyanomazine; Propericiazine

> <PRODUCTS>
Neuleptil

$$$$