4822
  Mrv1652309251707242D          

 21 24  0  0  0  0            999 V2000
    3.8493   -2.4606    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    1.6642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    0.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493   -0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8493    2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5638   -2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -2.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -0.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3012   -2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -2.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487   -1.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13292

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC(CC1)=C1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NS/c1-20-12-10-14(11-13-20)19-15-6-2-4-8-17(15)21-18-9-5-3-7-16(18)19/h2-9H,10-13H2,1H3

> <INCHI_KEY>
NZLVRVYNQYGMAB-UHFFFAOYSA-N

> <FORMULA>
C19H19NS

> <MOLECULAR_WEIGHT>
293.43

> <EXACT_MASS>
293.12382079

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.782694151887725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-(9H-thioxanthen-9-ylidene)piperidine

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
4.231750075333333

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.959094211956229

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
102.40350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimethixene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13292

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Pimethixene

> <SYNONYMS>
Pimethixene

$$$$