6475
  -OEChem-10051722003D

 43 44  0     1  0  0  0  0  0999 V2000
   -4.6705   -3.0006   -0.7160 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -0.2272   -0.1240 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8560   -1.3236   -0.2954 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1535    0.3225    0.5927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0773   -0.5265    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0565    1.7883    0.1922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6019    0.2649    2.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4726   -1.5873    0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6551   -2.1100   -0.5753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4860   -0.6034   -1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7245   -1.1769    1.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0955    2.4814    0.7654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8033    2.3472   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6072   -1.3754   -1.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -1.9491    0.9786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2864    3.8143    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    3.6801   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2871   -2.0484   -0.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4326    4.4138   -0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9799   -1.8037   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1839   -1.3806    1.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658   -0.7277    2.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0798    0.8273    2.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5912    0.7267    2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6557   -1.7738    1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -2.2180   -0.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8094   -3.1749   -0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4157   -2.0186   -1.6426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9628   -0.0904   -1.8530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4343   -1.1180    2.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7698    2.0301    1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6267    1.8092   -1.1793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9388   -1.4448   -2.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3683   -2.4649    1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1002    4.3855    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2771    4.1475   -1.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5812    5.4516   -0.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7474   -1.7353   -2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2396   -2.8433   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8664   -1.1814   -0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1613   -0.9172    1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298   -2.4081    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833   -0.8023    1.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09007

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCOC(C)(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22ClNO/c1-18(21-14-13-20(2)3,15-7-5-4-6-8-15)16-9-11-17(19)12-10-16/h4-12H,13-14H2,1-3H3

> <INCHI_KEY>
KKHPNPMTPORSQE-UHFFFAOYSA-N

> <FORMULA>
C18H22ClNO

> <MOLECULAR_WEIGHT>
303.826

> <EXACT_MASS>
303.138992038

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.03136075683058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[1-(4-chlorophenyl)-1-phenylethoxy]ethyl}dimethylamine

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.397809001333334

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.866470050489616

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
89.571

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
systral

> <JCHEM_VEBER_RULE>
1

$$$$