27400
  -OEChem-10061700043D

 42 45  0     0  0  0  0  0  0999 V2000
    1.9152   -3.6884    0.2670 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9285    0.5966    0.2479 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2112    0.0603   -0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2690   -1.0037   -0.6755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505    1.4647   -0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0934   -0.2193   -0.4413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3778   -0.7650    0.3558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8793    1.6088    0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    0.9586   -0.3452 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.5860   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8638    1.1172    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    0.0965    1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948   -1.2335    1.3990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6151   -2.0014    0.4460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0175    0.7848    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0121   -2.6769   -1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226    1.9163   -1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    2.2353    0.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507   -3.8686   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8708    3.0213   -1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125    3.1822   -0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891   -0.9977   -1.6888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9860   -2.0201   -0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0565    2.2612   -0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1359    1.6920   -1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1755   -1.4970    0.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9912   -0.9463    1.3685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3120    2.6115    0.3495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4682    1.5385    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9002   -0.0353    2.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5240    0.4778    2.6928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699   -1.0663    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -1.8485    2.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8209    0.0629    1.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4601    1.7809    1.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6816    0.6706    2.2432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -2.6135   -1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4035    1.8009   -2.2631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    2.3732    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4509   -4.8299   -1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    3.7510   -2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3755    4.0407   -0.1542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 19  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  2  0  0  0  0
 10 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 18  2  0  0  0  0
 12 13  1  0  0  0  0
 12 30  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
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06153

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCC(CC1)=C1C2=C(CCC3=CC=CC=C13)SC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H21NS/c1-20-11-8-15(9-12-20)19-16-5-3-2-4-14(16)6-7-18-17(19)10-13-21-18/h2-5,10,13H,6-9,11-12H2,1H3

> <INCHI_KEY>
FIADGNVRKBPQEU-UHFFFAOYSA-N

> <FORMULA>
C19H21NS

> <MOLECULAR_WEIGHT>
295.44

> <EXACT_MASS>
295.139470854

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.3560719512461

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-4-{6-thiatricyclo[8.4.0.0³,⁷]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene}piperidine

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.492244676666665

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.975457780447228

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
101.1015

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.06e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
litec

> <JCHEM_VEBER_RULE>
1

$$$$