5365233
  -OEChem-10061700333D

 43 45  0     1  0  0  0  0  0999 V2000
    2.9043   -1.2963    0.7747 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.8459   -1.1671    1.9359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5835    0.9463    0.3236 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.4632   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2165   -0.9227   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    1.0437   -0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -1.9817    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -1.6998    1.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    0.3942    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928    0.6721    0.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    1.1947    0.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2550    1.4808    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904   -1.1896   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0467   -3.2987    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5915    2.3363   -0.8012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369    1.0699   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4392   -2.5040   -1.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187   -3.5570   -1.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    2.9851   -0.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9862    2.3517   -0.6275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6034    1.6922   -0.4154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8653    0.9868    1.7595 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9264   -0.9068    2.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   -2.5915    2.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    0.8084    1.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3445   -0.3972    0.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6244    2.2097    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876    2.5417    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0575    1.4181   -1.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000   -0.3811   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -4.1330    0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6907    2.8602   -1.1187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8827    0.5930    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1153   -2.7065   -2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1885   -4.5808   -1.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    3.9785   -1.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424    2.8443   -0.7759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4125    1.6408   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390    2.7474   -0.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5947    1.2543   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9147    0.7289    1.9485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    1.9764    2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2898    0.2369    2.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01519

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC\C=C1/C2=CC=CC=C2CS(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NOS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-22(21)19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11+

> <INCHI_KEY>
NBNPVRZHUPMVQS-GZTJUZNOSA-N

> <FORMULA>
C19H21NOS

> <MOLECULAR_WEIGHT>
311.44

> <EXACT_MASS>
311.134385474

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.313194008435445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-[3-(dimethylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

> <ALOGPS_LOGP>
3.32

> <JCHEM_LOGP>
2.8832491963333338

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.47894869231717

> <JCHEM_PKA_STRONGEST_BASIC>
9.060738670054455

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
106.11540000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-[3-(dimethylamino)propylidene]-9lambda4-thiatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-9-one

> <JCHEM_VEBER_RULE>
1

$$$$