71955
  -OEChem-10051721593D

 39 40  0     1  0  0  0  0  0999 V2000
    0.1017    1.4587    0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4955    2.4725    1.6288 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8655   -0.3733   -0.7102 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685    1.8306    0.3508 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8084    0.3519    0.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458   -1.7629   -0.4958 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0959    2.0543   -0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7404   -0.0667    0.4557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9041   -0.5248   -0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0261    1.0054   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -1.6867    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4885   -0.8843    1.6301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -1.8041    1.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -2.5105   -1.8255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -2.4163    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3801    0.0765   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4987    1.6200   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6656    1.1596   -1.8462 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2356    2.3123   -0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0606   -0.0594    1.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7721    0.2874    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2514   -1.8104   -0.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    1.6296   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8898    3.1296   -0.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.0754   -1.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631   -1.4663    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4753   -2.5947   -0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6595   -0.7601    2.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990   -3.5507   -1.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.5173   -2.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0069   -2.0474   -2.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101   -2.1002    1.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3946   -3.5046    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190   -2.2228    0.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5307   -2.5523    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2810   -0.2769   -1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    2.4843   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185    1.6570   -2.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7845    2.0872    2.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 39  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 35  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08952

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)NCC(O)COC1=CC=CC2=C1C=CC2

> <INCHI_IDENTIFIER>
InChI=1S/C15H21NO2/c1-11(2)16-9-13(17)10-18-15-8-4-6-12-5-3-7-14(12)15/h3-4,6-8,11,13,16-17H,5,9-10H2,1-2H3

> <INCHI_KEY>
MPGBPFMOOXKQRX-UHFFFAOYSA-N

> <FORMULA>
C15H21NO2

> <MOLECULAR_WEIGHT>
247.3327

> <EXACT_MASS>
247.157228921

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476427199217

> <JCHEM_AVERAGE_POLARIZABILITY>
28.655038995663496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1H-inden-4-yloxy)-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.322683057

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.956693455968935

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.087871329987376

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166401899828

> <JCHEM_POLAR_SURFACE_AREA>
41.489999999999995

> <JCHEM_REFRACTIVITY>
74.3733

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$