Mrv1909 12231917212D          

 23 25  0  0  0  0            999 V2000
   -2.1433    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.4749    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  5  8  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 11 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11517

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=CC2=C(SC3=CC=CC=C3N2CC(C)CN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2S/c1-5-16-10-11-20-18(12-16)22(14-15(2)13-21(3)4)17-8-6-7-9-19(17)23-20/h6-12,15H,5,13-14H2,1-4H3

> <INCHI_KEY>
USKHCLAXJXCWMO-UHFFFAOYSA-N

> <FORMULA>
C20H26N2S

> <MOLECULAR_WEIGHT>
326.5

> <EXACT_MASS>
326.181670019

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.996224375003975

> <JCHEM_AVERAGE_POLARIZABILITY>
38.63164901665739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.65

> <JCHEM_LOGP>
5.368269179666667

> <ALOGPS_LOGS>
-5.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.421368309427491

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
103.0101

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-03 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>
DB11517

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Etymemazine

> <SYNONYMS>
Ethylisobutrazine; Etymemazine

> <INTERNATIONAL_BRANDS>
Nuital; Sergetyl

> <SALTS>
Etymemazine hydrochloride

$$$$