Mrv0541 06171409292D          

 23 25  0  0  0  0            999 V2000
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16  6  2  0  0  0  0
 17 10  1  0  0  0  0
 18  7  2  0  0  0  0
 18 16  1  0  0  0  0
 19  9  1  0  0  0  0
 19 17  2  0  0  0  0
 20 11  3  0  0  0  0
 21  2  1  0  0  0  0
 21  3  1  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 23 18  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09000

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2SC2=C1C=C(C=C2)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3S/c1-14(12-21(2)3)13-22-16-6-4-5-7-18(16)23-19-9-8-15(11-20)10-17(19)22/h4-10,14H,12-13H2,1-3H3

> <INCHI_KEY>
SLFGIOIONGJGRT-UHFFFAOYSA-N

> <FORMULA>
C19H21N3S

> <MOLECULAR_WEIGHT>
323.455

> <EXACT_MASS>
323.145618377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9962243749862233

> <JCHEM_AVERAGE_POLARIZABILITY>
36.47817716179923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(dimethylamino)-2-methylpropyl]-10H-phenothiazine-2-carbonitrile

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.266375313666666

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368308892973

> <JCHEM_POLAR_SURFACE_AREA>
30.270000000000003

> <JCHEM_REFRACTIVITY>
99.08949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB09000

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Cyamemazine

> <SYNONYMS>
Cyamemazine

> <INTERNATIONAL_BRANDS>
Tercian

$$$$