72051
  -OEChem-10061700273D

 36 39  0     1  0  0  0  0  0999 V2000
   -1.6990   -0.9086    2.8444 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247    1.3139   -0.3448 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6519   -1.7701   -0.0696 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680   -3.2410   -1.5522 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3998   -0.4520    0.5802 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0132    0.0460    0.3139 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5537    0.5389    0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947    0.9487   -1.9668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6177    1.9900   -1.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.6567   -0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.5961   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9949   -0.1459    1.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    0.3347    1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364    1.0450   -1.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7985    2.4245   -0.4398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650   -2.9803    0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3080   -1.9646   -1.2438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3188    0.2459    1.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7612    1.1548    1.3526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6910    0.8392   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8413    2.2074    0.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192   -3.8796   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4518   -0.7222    1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0703    0.0348   -2.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9176    1.3591   -2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    2.8756   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    2.3098   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6034   -0.4855    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0298    1.5210   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8844    3.2608   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -3.1118    1.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7580   -1.1743   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0654    0.0837    1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5679    0.9698    2.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7097    2.8588    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6134   -4.9545   -0.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  2  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 28  1  0  0  0  0
 14 20  2  0  0  0  0
 14 29  1  0  0  0  0
 15 21  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13656

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ClC1=CC(Cl)=C2C(N3C=CN=C3)C3=CC=CC=C3CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14Cl2N2/c19-14-9-13-6-5-12-3-1-2-4-15(12)18(17(13)16(20)10-14)22-8-7-21-11-22/h1-4,7-11,18H,5-6H2

> <INCHI_KEY>
MPTJIDOGFUQSQH-UHFFFAOYSA-N

> <FORMULA>
C18H14Cl2N2

> <MOLECULAR_WEIGHT>
329.22

> <EXACT_MASS>
328.0534039

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
33.510331028285506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4,6-dichlorotricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}-1H-imidazole

> <ALOGPS_LOGP>
4.79

> <JCHEM_LOGP>
5.3583713920000005

> <ALOGPS_LOGS>
-5.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.684790684088436

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
90.69469999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.15e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-{4,6-dichlorotricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}imidazole

> <JCHEM_VEBER_RULE>
1

$$$$