73442840
  -OEChem-10051722413D

 50 52  0     1  0  0  0  0  0999 V2000
   -2.7907    2.7870   -0.1404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205    1.9448   -0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2965   -0.6020    0.1490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1282   -0.9198   -0.0285 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3155    0.2451   -0.4676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1647    0.4419    0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5384   -0.7499   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8206    1.4935    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5932   -2.1672   -0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864    0.0296   -0.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3112    1.6776    0.0883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6052    0.6576   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7713   -2.4464    0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6977   -1.2649   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4859   -0.5941    0.0102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0963    1.0931   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0780   -1.4614    0.0955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8904   -0.3014   -0.5228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -1.0838    1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.8868   -0.2590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599   -0.3884   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    2.6629    0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -1.9407    0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4691    0.3934   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1421    0.2656    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0662   -1.6657   -0.1278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -0.6356   -1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    2.4016   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6205    1.4261    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5166   -2.1123   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2498   -3.0132   -0.3446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0465    1.4834    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6133    0.9835   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -3.3151   -0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6517   -2.6984    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0944   -1.4066   -0.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452    2.0970   -0.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992   -2.4804    0.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8517    0.0127   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5231   -1.1937   -0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3762    0.4944    0.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2753   -1.9211    1.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6064   -1.4391    1.8232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9210   -0.2877    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    3.1014    1.2457 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.3197    3.4702    0.5638 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.1088    2.0067    1.5501 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.8044   -1.9245    0.5081 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.4792   -2.6079   -0.4248 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.3164   -2.3083    1.3638 H   1  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  1  0  0  0  0
 17 38  1  0  0  0  0
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 18 40  1  0  0  0  0
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 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
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 20 21  2  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
M  ISO  6  45   2  46   2  47   2  48   2  49   2  50   2
M  END
> <DATABASE_ID>
DB12161

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[2H]C([2H])([2H])OC1=CC2=C(C=C1OC([2H])([2H])[2H])[C@@H]1CC(=O)[C@@H](CC(C)C)CN1CC2

> <INCHI_IDENTIFIER>
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3/t14-,16-/m0/s1/i3D3,4D3

> <INCHI_KEY>
MKJIEFSOBYUXJB-WEZHFFAMSA-N

> <FORMULA>
C19H27NO3

> <MOLECULAR_WEIGHT>
323.466

> <EXACT_MASS>
323.236754209

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.83372952063282

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S,11bS)-9,10-di(2H3)methoxy-3-(2-methylpropyl)-1H,2H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
3.4010616590000007

> <ALOGPS_LOGS>
-2.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.257044915249686

> <JCHEM_PKA_STRONGEST_BASIC>
7.326496284144549

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
91.3074

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,11bS)-9,10-di(2H3)methoxy-3-(2-methylpropyl)-1H,3H,4H,6H,7H,11bH-pyrido[2,1-a]isoquinolin-2-one

> <JCHEM_VEBER_RULE>
1

$$$$