323312
  -OEChem-03032116493D

 43 46  0     1  0  0  0  0  0999 V2000
    2.0473   -3.4768    0.1436 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   -0.7266    0.7629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.2641    0.3381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3998   -0.0086   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3577   -1.1649   -0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0664    1.3396   -0.5354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716   -0.1673   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500   -1.0416    0.4100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1700    1.3670    0.5280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7272    1.0844   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5267   -1.4833   -0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -1.0092    1.3450 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7520    0.3011    1.7953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5966    1.3136    0.6815 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6098   -1.8205    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979    0.3400    1.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -2.5962   -1.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.0434   -1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3406    2.5047    0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8166   -3.7336   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    3.2195   -1.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2358    3.4512   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8101   -1.1829   -1.6576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9660   -2.1538   -0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4382    2.1935   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    1.5405   -1.5224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1817   -1.8427    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157   -1.1976    1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7217    1.3240    1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6966    2.3264    0.4485 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5816   -1.6102    2.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3755    0.7408    2.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7717    0.1150    2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7339    1.2919    1.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8197    0.2461    2.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9366   -0.4513    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6834   -2.5751   -1.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0131    1.8762   -2.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0158    2.7011    1.5556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7020   -4.6973   -1.4814 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3143    3.9497   -2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8201    4.3654   -0.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -1.5757    0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 43  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  2  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00930

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NOS/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/h2-5,8,11,17,21H,6-7,9-10,12H2,1H3

> <INCHI_KEY>
TZHJFZBFWVCFAA-UHFFFAOYSA-N

> <FORMULA>
C19H21NOS

> <MOLECULAR_WEIGHT>
311.44

> <EXACT_MASS>
311.134385474

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8926275303350116

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06997590162668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-ol

> <JCHEM_LOGP>
3.261433609666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.837644315214026

> <JCHEM_PKA_STRONGEST_BASIC>
7.919777464768525

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
102.46300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

$$$$