3827
  -OEChem-10051719263D

 41 44  0     0  0  0  0  0  0999 V2000
    2.3054   -3.2801   -0.1027 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -1.1778    1.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344    0.0568    0.4175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4209   -0.0426   -0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139   -1.2498   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1617    1.2645   -0.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3824   -1.2093    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2362    1.2088    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0842   -0.1266   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6527    1.1643   -0.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5948   -1.4052   -0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5559    1.3988    0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1803    0.0527    1.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7294   -1.6921    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7701    0.3701    1.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4544   -0.8809    1.1881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4905    2.1436   -1.4262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1990   -2.5209   -1.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2662    2.6086    0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0396   -3.5999   -1.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2013    3.3423   -1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    3.5749   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7912   -1.2749   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556   -2.2169   -0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5742    2.1469   -0.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6354    1.4589   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0715   -2.0477    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -1.3590    1.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7593    1.1725    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181    2.1379    0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8773   -0.7762    1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7714    0.9738    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7700   -0.0389    2.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    0.7866    2.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.0997    2.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1644    1.9751   -2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5949   -2.5332   -2.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    2.8063    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9836   -4.5500   -1.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    4.0893   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6439    4.5065   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  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
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  2  0  0  0  0
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 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 17 21  1  0  0  0  0
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 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
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 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00920

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CC1)=C1C2=C(SC=C2)C(=O)CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H19NOS/c1-20-9-6-13(7-10-20)18-15-5-3-2-4-14(15)12-17(21)19-16(18)8-11-22-19/h2-5,8,11H,6-7,9-10,12H2,1H3

> <INCHI_KEY>
ZCVMWBYGMWKGHF-UHFFFAOYSA-N

> <FORMULA>
C19H19NOS

> <MOLECULAR_WEIGHT>
309.425

> <EXACT_MASS>
309.118734925

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8478090789823872

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61451815348095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1-methylpiperidin-4-ylidene)-6-thiatricyclo[8.4.0.0^{3,7}]tetradeca-1(14),3(7),4,10,12-pentaen-8-one

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
3.3478693229999994

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.668907891396817

> <JCHEM_PKA_STRONGEST_BASIC>
7.745916532073399

> <JCHEM_POLAR_SURFACE_AREA>
20.310000000000002

> <JCHEM_REFRACTIVITY>
101.73400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$