11369918
  -OEChem-09191911393D

 38 41  0     0  0  0  0  0  0999 V2000
   -1.6989   -0.9477    1.8155 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    0.8490    0.3222 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575    1.2920    0.0962 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721    1.4204    0.2223 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    2.1772   -0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    0.0034    1.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7079    2.0624   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1266   -0.0501    0.3524 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533    0.5001    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3016   -0.9461   -0.1420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.6923    0.5879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7457    1.1929    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0861   -1.5722   -1.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915    0.2284    0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7726   -3.0631    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9354   -2.9351   -1.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4225    2.0590   -0.8445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102   -3.6800   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8787    0.1383    0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8018    1.9612   -1.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5298    1.0023   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.7849    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    2.6954   -0.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171   -1.0161    1.2353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9104    0.4380    2.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.5932   -1.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141    3.0660   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8415   -0.5981    0.9759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388   -0.6002   -0.5922 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    1.2144   -0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -1.0098   -1.7034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4935   -3.6656    0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -3.4161   -2.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    2.8279   -1.3831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1052   -4.7421   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4650   -0.6097    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3068    2.6391   -1.7127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6038    0.9258   -0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  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 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 15  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02793

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1CN(CCN1)C1=NC2=CC=CC=C2SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C17H17N3S/c1-3-7-15-13(5-1)17(20-11-9-18-10-12-20)19-14-6-2-4-8-16(14)21-15/h1-8,18H,9-12H2

> <INCHI_KEY>
JLOAJISUHPIQOX-UHFFFAOYSA-N

> <FORMULA>
C17H17N3S

> <MOLECULAR_WEIGHT>
295.4

> <EXACT_MASS>
295.114318733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
32.21369291430499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
3.1619720989999998

> <ALOGPS_LOGS>
-3.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.825947730671825

> <JCHEM_POLAR_SURFACE_AREA>
27.630000000000003

> <JCHEM_REFRACTIVITY>
91.4549

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(piperazin-1-yl)-2-thia-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaene

> <JCHEM_VEBER_RULE>
1

$$$$