10610
  -OEChem-10061700303D

 47 49  0     0  0  0  0  0  0999 V2000
    3.4946   -1.8390    1.1823 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    1.2711    0.2257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041    1.3170    0.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3099    2.7419    0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.4159    0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3484   -0.4934   -0.3983 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    0.5100   -0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1080   -0.9147    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9993   -0.4582    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8384   -2.0135    0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0296    0.0536   -0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    1.5805   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1939   -1.1587   -0.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    0.7696    0.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.5866    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700   -0.3327   -0.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2583   -3.2920    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    1.9548    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2226    2.4445    0.9445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    1.6968   -1.3075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7640   -2.4334   -0.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8450    0.7425   -0.8397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0401   -3.4997    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2783    0.5698   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8675   -1.2194   -1.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3349   -0.7514   -0.9538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0451    0.7416   -1.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4015    0.0786    1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0908    1.6260    0.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9320    2.3298   -1.4546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7794   -0.3802   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834   -1.0720    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144   -4.1422    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5262    1.2608    2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349    2.8047    1.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    3.0973    0.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7714    2.9900    1.7803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3127    2.5311   -1.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7679   -2.5909   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9049    0.8304   -1.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4786   -4.4922    0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3012    0.1779    0.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0665    0.9514    0.9934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2840    1.4027   -0.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1900   -2.0346   -1.8379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9979   -0.5665   -2.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8329   -1.6819   -1.3262 H   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 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 19  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  2  0  0  0  0
 10 17  2  0  0  0  0
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 13 21  1  0  0  0  0
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 16 22  1  0  0  0  0
 16 32  1  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
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 18 34  1  0  0  0  0
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 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
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 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13794

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCOCCOC(=O)N1C2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3

> <INCHI_KEY>
OOVJCSPCMCAXEX-UHFFFAOYSA-N

> <FORMULA>
C19H22N2O3S

> <MOLECULAR_WEIGHT>
358.46

> <EXACT_MASS>
358.13511375

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.531577933688276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(dimethylamino)ethoxy]ethyl 10H-phenothiazine-10-carboxylate

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.5394444983333333

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.869010107985872

> <JCHEM_POLAR_SURFACE_AREA>
42.010000000000005

> <JCHEM_REFRACTIVITY>
101.1268

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.18e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethoxanate

> <JCHEM_VEBER_RULE>
0

$$$$