Mrv1652306231722492D          

 23 25  0  0  0  0            999 V2000
   -3.5202    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    0.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8057    0.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0913    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768    0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6623    1.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0521    0.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5824    0.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3003   -0.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306   -1.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6430   -1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9252   -0.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949    0.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6771    1.1553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1468    1.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1960    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0862    3.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986    3.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4441    3.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1620    4.4585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4782    0.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13822

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(SC3=CC=CC=C3C2(O)CCCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO2S/c1-20(2)12-6-11-19(21)15-7-4-5-8-17(15)23-18-10-9-14(22-3)13-16(18)19/h4-5,7-10,13,21H,6,11-12H2,1-3H3

> <INCHI_KEY>
LAYVFLWAVIGDLK-UHFFFAOYSA-N

> <FORMULA>
C19H23NO2S

> <MOLECULAR_WEIGHT>
329.46

> <EXACT_MASS>
329.144950159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.61631724654636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-[3-(dimethylamino)propyl]-2-methoxy-9H-thioxanthen-9-ol

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.4289846586666664

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.07905921985153

> <JCHEM_PKA_STRONGEST_BASIC>
9.48487055699024

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
97.86570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meprotixol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13822

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Meprotixol

> <SYNONYMS>
Meprotixol

$$$$