24494
  -OEChem-10261720153D

 52 55  0     1  0  0  0  0  0999 V2000
    1.1982   -2.0503    1.6158 S   0  0  1  0  0  0  0  0  0  0  0  0
    4.5318    2.6767   -1.0596 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1547   -3.1977    1.7581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258    0.6118    0.0503 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.2281   -0.2719   -0.7298 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7992    1.3874    0.6062 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2453    2.5332    1.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9008    1.9003   -0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121    3.4217    0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649    1.4629   -0.5479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4656    2.5819    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4927    0.7691   -1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4889   -0.3121    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5218    0.0298   -0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3304   -1.5694   -0.6944 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1122   -0.7573    0.7583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0900   -2.5034    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2945    1.0811   -0.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -2.0031   -1.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4169   -0.4844    1.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4328   -3.8086    0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5928    1.3428   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7879   -3.3033   -1.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1551    0.5583    0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3642   -4.2075   -0.6758 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    4.1119   -0.6699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1803    0.7215    1.2221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    3.1461    1.8205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    2.1118    2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0234    2.3935   -0.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084    2.6709   -1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8759    4.0107    0.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6855    4.1383    1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8136    0.8484   -0.8736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710    1.9083   -1.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0306    2.1580    1.2053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1607    3.2242   -0.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1045    1.1521   -2.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4051    0.4377   -1.9656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9319    0.1959    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7191   -0.9981    1.4058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2608   -0.9384    0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9069    1.7032   -1.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6113   -1.3818   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8674   -1.0756    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1281   -4.5259    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058   -3.6091   -2.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    0.7442    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7593   -5.2186   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061    4.1662    0.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5374    4.0552   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0078    5.0235   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
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 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  2  0  0  0  0
 18 43  1  0  0  0  0
 19 23  1  0  0  0  0
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 20 24  2  0  0  0  0
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 21 25  1  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 47  1  0  0  0  0
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 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01844

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C([H])C([H])=C2C(=C1[H])N(C1=C(C([H])=C([H])C(SC([H])([H])[H])=C1[H])S2=O)C([H])([H])C([H])([H])C1([H])N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)26(24)21-11-10-17(25-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

> <INCHI_KEY>
XLDFFVBQCMLXIE-UHFFFAOYSA-N

> <FORMULA>
C21H26N2OS2

> <MOLECULAR_WEIGHT>
386.57

> <EXACT_MASS>
386.148655813

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
43.27327950320811

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-5lambda4-phenothiazin-5-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.095163849

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.77615594660589

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
114.89429999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-5lambda4-phenothiazin-5-one

> <JCHEM_VEBER_RULE>
1

$$$$