113918
  -OEChem-10061700273D

 39 41  0     1  0  0  0  0  0999 V2000
   -1.6679   -1.4695    1.6521 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6694    2.3172   -1.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549    0.2118   -0.4151 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    1.9974    0.8982 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3021    1.0030   -0.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8988    1.2225   -0.6716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4596    0.5349   -0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -1.1866   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2935   -0.1692    0.6135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -2.0517    0.5803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3061    1.1546   -1.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0451    1.5676   -1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2629   -1.7407   -1.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500    1.8690    1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4926    1.8822    1.9467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6487    0.1732    0.7515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208   -3.4068    0.6576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3964    1.8994   -0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116   -3.0912   -1.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    1.2055   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761   -3.9228   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    0.0095    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4506    2.2060   -1.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    0.7406   -0.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9817    0.6429   -2.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4902    2.1129   -1.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7464   -1.1379   -1.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354    2.1137    0.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0345    0.8649    1.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9785    2.5856    2.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7170    2.5709    2.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394    0.8708    2.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    2.1777    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2910   -0.3600    1.4494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5189   -4.0771    1.3550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8210    2.6957   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3723   -3.4912   -1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2468    1.4624    0.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2443   -4.9731   -0.1046 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  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  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
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13672

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N2OS/c1-12(18(2)3)17(20)19-13-8-4-6-10-15(13)21-16-11-7-5-9-14(16)19/h4-12H,1-3H3

> <INCHI_KEY>
POZJNEBUHLZROM-UHFFFAOYSA-N

> <FORMULA>
C17H18N2OS

> <MOLECULAR_WEIGHT>
298.4

> <EXACT_MASS>
298.113984382

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
32.103319571894765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(dimethylamino)-1-(10H-phenothiazin-10-yl)propan-1-one

> <ALOGPS_LOGP>
3.21

> <JCHEM_LOGP>
3.4087470789999994

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.211132032137108

> <JCHEM_PKA_STRONGEST_BASIC>
7.311398955522969

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
88.36349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(dimethylamino)-1-(phenothiazin-10-yl)propan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$