6510281
  -OEChem-10061700333D

 40 42  0     1  0  0  0  0  0999 V2000
    2.6376   -1.4466    0.6242 S   0  0  1  0  0  0  0  0  0  0  0  0
    3.6604   -1.4249    1.7220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7037    1.2706    0.7748 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0495    0.5142    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5257   -0.8305   -0.3497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0209   -1.9509    0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    1.0154   -0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349   -1.7766    1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    0.2785    0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.2789    0.7011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3100    0.8301    1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4835   -0.9978   -1.3604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809   -3.2287   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4599    2.3235   -0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613    0.8857   -0.2126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3648    1.7334    0.4270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9359   -2.2739   -1.6937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4359   -3.3877   -1.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    2.9033   -0.9673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8569    2.1839   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7198    2.1001    0.1430 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815   -0.9925    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405   -2.6998    1.9622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6463    2.2643    1.0647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3919    0.9190    2.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5421   -0.2179    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792   -0.1408   -1.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0944   -4.1096    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5756    2.9150   -0.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891    0.3410   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2226    2.7677    0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2418    1.7203   -0.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6768   -2.3992   -2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7865   -4.3817   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    3.9109   -1.3672 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.6224   -0.9043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8234    1.2988    1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7130    1.7293    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6420    2.0610   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6489    3.1424    0.4705 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 16  1  0  0  0  0
  3 21  1  0  0  0  0
  3 37  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  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
M  END
> <DATABASE_ID>
DBMET01520

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H19NOS/c1-19-12-6-10-16-15-8-3-2-7-14(15)13-21(20)18-11-5-4-9-17(16)18/h2-5,7-11,19H,6,12-13H2,1H3/b16-10+

> <INCHI_KEY>
XBXURVRTJAZSCN-MHWRWJLKSA-N

> <FORMULA>
C18H19NOS

> <MOLECULAR_WEIGHT>
297.42

> <EXACT_MASS>
297.11873541

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
33.49019230507913

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.42

> <JCHEM_LOGP>
2.5002012590000002

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.478957062680095

> <JCHEM_PKA_STRONGEST_BASIC>
10.371608876879241

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
100.82070000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.10e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$