4171
  -OEChem-10051719113D

 44 44  0     1  0  0  0  0  0999 V2000
   -1.3954   -1.7122   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1582   -2.0204   -0.4451 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0373    1.5035   -0.3111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9238    1.2955    0.6468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5569   -1.0932    0.4633 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5555    0.2885   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8852    2.5868   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1591   -1.5960    0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1014    2.4803   -1.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2641    3.6250    0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.5095   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6957   -1.0965   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1656   -0.8757    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033   -1.8232    0.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -0.9911   -1.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -1.6160    1.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386   -0.7840   -1.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5201    0.5204    0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3427    2.8179    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1700   -1.0762    1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0558    0.1742   -1.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.5749   -0.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9062    2.9196   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4309    1.3742    1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -2.5947    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7094   -0.9094    1.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6654    1.9734   -2.1200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1451    1.9629   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8730    3.4802   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2325    3.3631    1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2496    4.6119    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366    3.7152    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6051   -1.6336    0.7349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308   -1.0246   -0.9087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0624   -1.7105   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799   -1.8681    1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.3787   -2.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -2.2588    1.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.7450   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    0.6814    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6093    0.6073    0.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    2.9553    0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521    3.5288   -0.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8672    3.0158    1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
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  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
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  9 29  1  0  0  0  0
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 10 32  1  0  0  0  0
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 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00264

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COCCC1=CC=C(OCC(O)CNC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3

> <INCHI_KEY>
IUBSYMUCCVWXPE-UHFFFAOYSA-N

> <FORMULA>
C15H25NO3

> <MOLECULAR_WEIGHT>
267.3639

> <EXACT_MASS>
267.183443671

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9978476437555421

> <JCHEM_AVERAGE_POLARIZABILITY>
31.895891074262103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[4-(2-methoxyethyl)phenoxy]-3-[(propan-2-yl)amino]propan-2-ol

> <ALOGPS_LOGP>
1.80

> <JCHEM_LOGP>
1.758657114

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.0879714158631

> <JCHEM_PKA_STRONGEST_BASIC>
9.666166605708499

> <JCHEM_POLAR_SURFACE_AREA>
50.72

> <JCHEM_REFRACTIVITY>
76.69760000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$