Mrv1652306031606202D          

 20 22  0  0  0  0            999 V2000
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    1.4289    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12958

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2SC2=C1N=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H19N3S/c1-18(2)11-6-12-19-13-7-3-4-8-14(13)20-15-9-5-10-17-16(15)19/h3-5,7-10H,6,11-12H2,1-2H3

> <INCHI_KEY>
JTTAUPUMOLRVRA-UHFFFAOYSA-N

> <FORMULA>
C16H19N3S

> <MOLECULAR_WEIGHT>
285.41

> <EXACT_MASS>
285.129968798

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.43760828338298

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propyl)amine

> <ALOGPS_LOGP>
3.53

> <JCHEM_LOGP>
3.3077406689999993

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196944222144026

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
87.10810000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl(3-{9-thia-2,4-diazatricyclo[8.4.0.0^{3,8}]tetradeca-1(14),3(8),4,6,10,12-hexaen-2-yl}propyl)amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12958

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Prothipendyl

> <SYNONYMS>
Prothipendyl; Prothipendylum; Protipendilo

> <INTERNATIONAL_BRANDS>
Dominal; Tumovan

> <SALTS>
Prothipendyl hydrochloride; Prothipendyl hydrochloride monohydrate

$$$$