1403
  Mrv0541 02231215282D          

 23 25  0  0  1  0            999 V2000
   12.2932  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0357  -13.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0357  -12.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7369  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4381  -13.6971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4381  -12.0472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8406  -13.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5831  -13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5831  -12.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818  -12.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4381  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1806  -10.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1806   -9.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818  -11.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818   -9.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8818   -8.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6243   -9.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3030  -12.0479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0098  -12.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14  9  1  0  0  0  0
  2  3  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8 15  1  0  0  0  0
  7 10  1  0  0  0  0
 15 16  1  0  0  0  0
  9  8  1  0  0  0  0
 16 17  1  0  0  0  0
  8  5  1  0  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
 17 19  1  0  0  0  0
  5  4  1  0  0  0  0
 19 20  1  0  0  0  0
  4  1  2  0  0  0  0
 19 21  1  0  0  0  0
  1  2  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01403

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(SC3=C(C=CC=C3)N2C[C@H](C)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H24N2OS/c1-14(12-20(2)3)13-21-16-7-5-6-8-18(16)23-19-10-9-15(22-4)11-17(19)21/h5-11,14H,12-13H2,1-4H3/t14-/m1/s1

> <INCHI_KEY>
VRQVVMDWGGWHTJ-CQSZACIVSA-N

> <FORMULA>
C19H24N2OS

> <MOLECULAR_WEIGHT>
328.472

> <EXACT_MASS>
328.16093409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962243749808862

> <JCHEM_AVERAGE_POLARIZABILITY>
36.7821157325742

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-2-methylpropyl]dimethylamine

> <ALOGPS_LOGP>
4.84

> <JCHEM_LOGP>
4.252607859666666

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368308045276

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
99.83109999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01403

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Methotrimeprazine

> <SYNONYMS>
(-)-(2R)-3-(2-methoxy-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine; (-)-10-(3-(Dimethylamino)-2-methylpropyl)-2-methoxyphenothiazine; 2-Methoxytrimeprazine; Levomepromazina; Levomepromazine; Lévomépromazine; Levomepromazinum; Methotrimeprazine

> <PRODUCTS>
Methoprazine; Methotrimeprazine-2; Methotrimeprazine-25; Methotrimeprazine-5; Methotrimeprazine-50; Nov Meprazine Tab 50mg; Novo Meprazine Tab 25mg; Novo Meprazine Tab 5mg; Nozinan; PMS-methotrimeprazine; Riva-meprazine 25mg Tablets; Riva-meprazine 50mg Tablets; Riva-meprazine 5mg Tablets

> <INTERNATIONAL_BRANDS>
Levoprome; Neurocil; Nosinan; Nozinan

> <SALTS>
Methotrimeprazine hydrochloride; Methotrimeprazine maleate

$$$$