16406
  -OEChem-10061700313D

 48 50  0     1  0  0  0  0  0999 V2000
    3.4252   -0.2868   -1.0495 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6477   -1.6761    0.2775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537    0.8747   -0.2107 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6601   -0.0625    0.3533 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5028    0.7769   -0.5338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5875   -0.5197   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809    0.0620    0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    1.5601    1.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    1.6900   -1.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3523    0.0911   -1.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616   -0.3848    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1950   -1.3719    0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4184    1.1342    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522   -1.5997   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6978    1.1547   -0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -2.4973    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497    2.3447    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.8995   -0.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4492    2.3424   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -3.7863    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    3.5213    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2828   -3.9881    0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525    3.5207    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1441    1.8058   -0.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4793   -1.0301   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1231   -1.1242    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148    0.5323    1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2446   -0.9070    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    2.4142    1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1831    1.9389    1.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736    0.8493    1.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    1.0679   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6402    2.0561   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0728    2.5548   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9362    0.5391   -2.6918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3089    0.1760   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5556   -0.9834   -1.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2426    0.0997    1.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6180    0.1460   -0.5956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -2.4328    1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0068    2.4111    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5895   -1.5498    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9476   -3.0776   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326    2.3615   -0.8099 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5080   -4.6273    1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3100    4.4335    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022   -4.9871    0.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    4.4320    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 42  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
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 19 23  1  0  0  0  0
 19 44  1  0  0  0  0
 20 22  2  0  0  0  0
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 21 23  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  CHG  1   3   1
M  END
> <DATABASE_ID>
DB13840

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N2OS/c1-15(21(2,3)12-13-22)14-20-16-8-4-6-10-18(16)23-19-11-7-5-9-17(19)20/h4-11,15,22H,12-14H2,1-3H3/q+1

> <INCHI_KEY>
PDSVTRQOBUIQBQ-UHFFFAOYSA-N

> <FORMULA>
C19H25N2OS

> <MOLECULAR_WEIGHT>
329.48

> <EXACT_MASS>
329.168211027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43650378754373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)dimethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]azanium

> <ALOGPS_LOGP>
0.34

> <JCHEM_LOGP>
-0.5648677768050783

> <ALOGPS_LOGS>
-5.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.967903921478978

> <JCHEM_PKA_STRONGEST_BASIC>
-3.250238824745095

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
110.71079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hydroxyethylpromethazine

> <JCHEM_VEBER_RULE>
1

$$$$