433
  Mrv0541 02231214402D          

 25 28  0  0  0  0            999 V2000
    7.8100   -0.9572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -2.5606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    1.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    2.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.9764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    2.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    1.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2701    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561    2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280    0.2117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139   -0.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841    2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -1.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6999   -2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3280   -2.1645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -0.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4080   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199   -2.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257   -2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9022   -2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00433

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24ClN3S/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24/h2-3,5-8,15H,4,9-14H2,1H3

> <INCHI_KEY>
InChIKey=WIKYUJGCLQQFNW-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
41.765602857204286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
373.13794618

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C20H24ClN3S

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.67

> <JCHEM_LOGP>
4.382119821333332

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MASS>
373.943

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.388642016898718

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
109.80640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prochlorperazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00433

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Prochlorperazine

> <SYNONYMS>
Capazine; Chlormeprazine; Chloropernazine; Emetiral; Prochlorperazin; Prochlorpérazine; Prochlorperazinum; Prochlorpermazine; Prochlorpromazine; Procloperazine; Proclorperazina

> <BRANDS>
Buccastem; Compazine; Compro; Emetiral; Stemetil; Stemzine; Volimin

> <SALTS>
Prochlorperazine edisylate; Prochlorperazine maleate

$$$$