1069
  Mrv1909 01212022312D          

 20 22  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 H   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
  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 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  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02973

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N2S/c1-12(17-2)11-18-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18/h3-10,12,17H,11H2,1-2H3

> <INCHI_KEY>
IJOZCCILCJIHOA-UHFFFAOYSA-N

> <FORMULA>
C16H18N2S

> <MOLECULAR_WEIGHT>
270.39

> <EXACT_MASS>
270.119069762

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.997582183016862

> <JCHEM_AVERAGE_POLARIZABILITY>
30.484617531279117

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
3.904522914333333

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.615525260026866

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
83.21020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET02973

> <NAME>
Desmethylpromethazine

> <UNII>
906QAW7T4F

$$$$