1069
  Mrv1909 01212022342D          

 21 23  0  0  1  0            999 V2000
    3.5483   -1.9665    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483   -0.3823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    1.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346    0.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    0.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8624   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2346   -1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425   -1.9940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603   -0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603   -1.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -0.3632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02974

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CN1C2C=C(O)C=CC2SC2=CC=CC=C12)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22N2OS/c1-12(18(2)3)11-19-14-6-4-5-7-16(14)21-17-9-8-13(20)10-15(17)19/h4-10,12,15,17,20H,11H2,1-3H3

> <INCHI_KEY>
BKXCJOZEXPYTPH-UHFFFAOYSA-N

> <FORMULA>
C17H22N2OS

> <MOLECULAR_WEIGHT>
302.44

> <EXACT_MASS>
302.14528451

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9918147414767423

> <JCHEM_AVERAGE_POLARIZABILITY>
33.503177775757685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[2-(dimethylamino)propyl]-10,10a-dihydro-4aH-phenothiazin-2-ol

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.824650373227624

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.493183689090655

> <JCHEM_PKA_STRONGEST_BASIC>
9.102380169039462

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
93.79070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[2-(dimethylamino)propyl]-5lambda4-phenothiazin-5-one

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02974

> <NAME>
Promethazine Hydroxy Metabolite

$$$$