2795
  -OEChem-10051720433D

 40 41  0     1  0  0  0  0  0999 V2000
   -0.3334    0.3067   -2.2885 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283   -0.3896    2.1596 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2764   -2.0394    0.0634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1202   -0.3065    0.7245 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9269   -1.3319    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728   -1.0367    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2267    1.1138    0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5755   -0.6436    0.3601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1478    1.4388   -1.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109    2.0122    1.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750    0.1425    0.8765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088   -1.7153   -0.4647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431   -2.0997   -1.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.7465    0.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4718    2.7384   -1.4671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    3.3120    0.8338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8952   -0.1637    0.5461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1289   -2.0213   -0.7950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653    3.6750   -0.5112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1721   -1.2454   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8681   -1.4053   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6806   -2.3276    0.5884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -1.0575    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6734   -0.0343    0.2922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -1.2421    2.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6830    1.7741    2.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3749    0.9830    1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0441   -2.3614   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692   -2.6772   -1.8268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1582   -1.1090   -1.8618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2443   -2.6435   -1.6997 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681   -1.7183    1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0050   -0.7881    0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3321   -2.5347    0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    3.0372   -2.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2422    4.0415    1.5774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7076    0.4394    0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3457   -2.8653   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1180    4.6869   -0.8141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001   -1.4844   -0.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  1  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 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 20  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04837

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC(O)(C1=CC=CC=C1)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C17H20ClNO/c1-19(2)13-12-17(20,14-8-4-3-5-9-14)15-10-6-7-11-16(15)18/h3-11,20H,12-13H2,1-2H3

> <INCHI_KEY>
WRCHFMBCVFFYEQ-UHFFFAOYSA-N

> <FORMULA>
C17H20ClNO

> <MOLECULAR_WEIGHT>
289.8

> <EXACT_MASS>
289.123341974

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9867917346057117

> <JCHEM_AVERAGE_POLARIZABILITY>
31.54053597717699

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-chlorophenyl)-3-(dimethylamino)-1-phenylpropan-1-ol

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
3.4578342819999994

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.183452891961364

> <JCHEM_PKA_STRONGEST_BASIC>
8.8734015582119

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
84.93660000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$