11370864
  -OEChem-10051722213D

 44 46  0     1  0  0  0  0  0999 V2000
   -3.9700    0.0925    2.3947 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -0.7914   -0.2390 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1011   -2.3565    0.2794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5408    1.7728    0.9090 N   0  0  1  0  0  0  0  0  0  0  0  0
    2.5660    0.4490    0.2738 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8758    2.6252   -0.0797 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1446   -0.1699    0.1435 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1845    0.7654   -0.6496 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3922    2.2534   -0.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808    0.8422   -1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7096    2.2827   -1.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073   -1.5705   -0.4827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2804    0.3752   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110    1.8301    2.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9033    0.4001    0.7152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -0.0041   -1.6652 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -3.6783   -0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2471    0.0428    0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3341   -0.3615   -1.5553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9625   -0.3380   -0.3102 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -4.4611    0.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -0.2213    0.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    3.6888    0.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7657   -0.3139    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    0.6761   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0376    2.8815   -1.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594    2.5164    0.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    0.1839   -1.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2764    0.8295   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5835    2.9419   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1456    2.3789   -2.2527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5407   -1.5279   -1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2150   -2.0358   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9607    1.5405    2.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1079    2.8469    2.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.1794    2.9187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    0.6947    1.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5148   -0.0279   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363   -4.1664   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867   -3.6402   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8765   -0.6559   -2.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -5.4838    0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1685   -3.9778    0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -4.4974    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 20  1  0  0  0  0
  3 12  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
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 21 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06156

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC[C@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC(Cl)=C(Cl)C=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3/t12-,13+,14+,17+/m0/s1

> <INCHI_KEY>
VCVWXKKWDOJNIT-ZOMKSWQUSA-N

> <FORMULA>
C17H23Cl2NO

> <MOLECULAR_WEIGHT>
328.28

> <EXACT_MASS>
327.1156698

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.35974505288358

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.164565020666666

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.671226873696538

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
89.066

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tesofensine

> <JCHEM_VEBER_RULE>
1

$$$$