477
  Mrv0541 02231214422D          

 21 23  0  0  0  0            999 V2000
    6.4919   -0.7592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -2.3625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957   -0.7784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    1.5978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6957    0.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    0.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0098   -1.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6380    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8075   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5841   -1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
> <DATABASE_ID>
DB00477

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/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

> <INCHI_KEY>
ZPEIMTDSQAKGNT-UHFFFAOYSA-N

> <FORMULA>
C17H19ClN2S

> <MOLECULAR_WEIGHT>
318.864

> <EXACT_MASS>
318.095747015

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9936864650560137

> <JCHEM_AVERAGE_POLARIZABILITY>
35.100711144079824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[3-(2-chloro-10H-phenothiazin-10-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.535000242333334

> <ALOGPS_LOGS>
-4.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196976785801306

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
93.75630000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.17e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00477

> <SECONDARY_ACCESSION_NUMBERS>
APRD00482

> <DRUG_GROUPS>
approved; investigational; vet_approved

> <GENERIC_NAME>
Chlorpromazine

> <SYNONYMS>
3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethyl-1-propanamine; 3-(2-chlorophenothiazin-10-yl)-N,N-dimethyl-propan-1-amine; Chlorpromazine; Chlorpromazinum; Clorpromazina; CPZ; N-(3-dimethylaminopropyl)-3-chlorophenothiazine

> <PRODUCTS>
Apo Chlorpromazine; ChlorproMAZINE Hydrochloride; Chlorprom Tab 100mg; Chlorprom Tab 25mg; Chlorprom Tab 50mg; Chlorpromanyl 20 Syr; Chlorpromanyl 40 Drops Syr 44.5mg/ml; Chlorpromazine; Chlorpromazine HCl Inj 25mg/ml USP; Chlorpromazine HCl Inj 27.9mg/ml; Chlorpromazine HCl Inj USP; Chlorpromazine Hci; Chlorpromazine Hydrochloride; Chlorpromazine Hydrochloride Injection; Chlorpromazine Tab 25mg; Chlorpromazine Tablets B.P. 100mg; Chlorpromazine Tablets B.P. 25mg; Chlorpromazine Tablets B.P. 50mg; Chlorpromazine hydrochloride; Largactil 100; Largactil 25; Largactil 50; Largactil Drops 40mg/ml; Largactil Sup 100mg; Novo-chlorpromazine 200mg; Novo-chlorpromazine Tab 10mg; Teva-chlorpromazine; Thorazine

> <INTERNATIONAL_BRANDS>
Aminazine; Chlorderazin; Chloropromazine; Chlorpromados; Chlorpromanyl; Contomin; Largactil

> <SALTS>
Chlorpromazine hydrochloride

$$$$