Mrv1909 12231917182D          

 23 25  0  0  0  0            999 V2000
   -0.3571    0.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    2.0624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7860    2.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.6499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
  7 10  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15596

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3S/c1-20(2)13-15(21(3)4)14-22-16-9-5-7-11-18(16)23-19-12-8-6-10-17(19)22/h5-12,15H,13-14H2,1-4H3

> <INCHI_KEY>
YZQNFFLGIYEXMM-UHFFFAOYSA-N

> <FORMULA>
C19H25N3S

> <MOLECULAR_WEIGHT>
327.49

> <EXACT_MASS>
327.176918991

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9809625383715849

> <JCHEM_AVERAGE_POLARIZABILITY>
37.00178347112049

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-(dimethylamino)-3-(10H-phenothiazin-10-yl)propan-2-yl]dimethylamine

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
3.949407419333334

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.65231913757292

> <JCHEM_POLAR_SURFACE_AREA>
9.72

> <JCHEM_REFRACTIVITY>
101.77539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-[(10R,15S)-4-methyl-1,4,12-triazatetracyclo[7.6.1.0^{5,16}.0^{10,15}]hexadeca-5(16),6,8-trien-12-yl]butan-1-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15596

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Aminopromazine

> <SYNONYMS>
Aminopromazina; Aminopromazine; Aminopromazinum; Proquamezine

> <SALTS>
Aminopromazine hydrochloride

$$$$