19396
  -OEChem-10061700313D

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   -0.0903   -0.2212   -1.0067 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3389   -1.4365    1.2981 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2784   -0.9922   -0.9080 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9697   -0.9507   -1.7169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.9541   -0.6531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233    1.1594   -0.7753 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -1.5395    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -0.4871    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6204    1.8730    0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3593   -1.7909   -1.6453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5860   -2.1810   -1.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723    1.9120   -1.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.1866    0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4347    3.2375    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370   -2.8956   -0.9033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    3.2784   -1.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5952   -2.3999    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215    3.9397   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1345   -1.9414    2.6566 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8089   -0.0508    1.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    0.0319   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.5264   -2.7165 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2578    0.2615    0.3887 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13820

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/QTQPVLDZQVPLGV-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(CN(C)C)CN1C2=CC=CC=C2S(=O)(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2O2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)23(21,22)18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3

> <INCHI_KEY>
QTQPVLDZQVPLGV-UHFFFAOYSA-N

> <FORMULA>
C18H22N2O2S

> <MOLECULAR_WEIGHT>
330.45

> <EXACT_MASS>
330.14019913

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.82554538632178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[3-(dimethylamino)-2-methylpropyl]-10H-5lambda6-phenothiazine-5,5-dione

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
3.1763643056666666

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.021368206903128

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
94.21600000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[3-(dimethylamino)-2-methylpropyl]-5lambda6-phenothiazine-5,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$