2747
  -OEChem-10061700203D

 38 41  0     1  0  0  0  0  0999 V2000
    2.2643   -2.2352    0.7577 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6968   -0.7575   -0.9335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4336   -0.2525   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4002   -1.4990   -0.6402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0360   -0.8162   -1.9040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    1.0285   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8579   -0.3996   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8286   -1.4799   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8528    1.1111    1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8780    0.0479   -0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    2.1442   -0.9838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1686   -0.9826    1.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774   -2.0558    0.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817   -1.0581   -0.2221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    2.3104    1.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -0.0874   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336    3.3435   -0.5875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5012   -1.1180    1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3851    3.4265    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5221   -0.6704    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0895   -2.4506   -0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951   -0.2944   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7727   -1.3344   -2.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -2.8343    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8928    0.2601    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6527    0.5080   -1.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3654    2.0979   -1.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3845   -1.3341    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -2.9962    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9232   -1.6348    1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -0.1282    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998   -1.4811   -0.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481    2.3763    2.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0054    0.2620   -1.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6862    4.2131   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7439   -1.5713    2.4184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    4.3606    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5595   -0.7754    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2  8  2  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  2  0  0  0  0
 11 27  1  0  0  0  0
 12 18  2  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 16 20  2  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13358

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C1C(C2=NCCN2)C1(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H18N2/c1-3-7-14(8-4-1)18(15-9-5-2-6-10-15)13-16(18)17-19-11-12-20-17/h1-10,16H,11-13H2,(H,19,20)

> <INCHI_KEY>
IPOBOOXFSRWSHL-UHFFFAOYSA-N

> <FORMULA>
C18H18N2

> <MOLECULAR_WEIGHT>
262.356

> <EXACT_MASS>
262.146998588

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
29.651667107402268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2,2-diphenylcyclopropyl)-4,5-dihydro-1H-imidazole

> <ALOGPS_LOGP>
3.97

> <JCHEM_LOGP>
3.003770757666667

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.410320682818028

> <JCHEM_POLAR_SURFACE_AREA>
24.39

> <JCHEM_REFRACTIVITY>
91.45470000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cibenzoline

> <JCHEM_VEBER_RULE>
1

$$$$