6726
  -OEChem-10051719313D

 42 44  0     0  0  0  0  0  0999 V2000
    1.1133    0.1035   -0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986    0.1906   -0.1655 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8124    1.2857   -0.5222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -1.1096   -0.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.0086   -0.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2122    1.4035    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2993   -0.9925    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0922    1.2009   -0.2841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.3123   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3322    0.3029    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623    1.5717   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7401   -2.4149   -1.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8861    1.8917    0.8930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6861   -1.3535    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8606    2.6807   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3723   -3.6100   -0.6841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6845    3.0007    1.1731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3181   -2.5486    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719    3.3951    0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1613   -3.6769    0.4644 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    2.2279   -0.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9062    1.2278   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.3097   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4633   -1.9880    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -0.0187   -1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    2.2691   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    1.5973    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223   -0.9536    1.4460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8651   -1.8970    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9304   -0.5852    0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974    0.4200    1.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8669    1.1610   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2179    1.0209   -2.1158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1410   -2.3750   -1.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1472    1.5964    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8163   -0.5101    1.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    2.9874   -1.6154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2526   -4.4878   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5423    3.5532    2.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9281   -2.6027    2.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    4.2574    0.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6529   -4.6076    0.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01176

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22N2/c1-19-12-14-20(15-13-19)18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18H,12-15H2,1H3

> <INCHI_KEY>
UVKZSORBKUEBAZ-UHFFFAOYSA-N

> <FORMULA>
C18H22N2

> <MOLECULAR_WEIGHT>
266.3807

> <EXACT_MASS>
266.178298714

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9250129347540534

> <JCHEM_AVERAGE_POLARIZABILITY>
31.52958045946682

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(diphenylmethyl)-4-methylpiperazine

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
3.546002349333333

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.197667615229737

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
84.93360000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$