Mrv0541 07221312492D          

 19 19  0  0  0  0            999 V2000
   -0.8250   -0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2332   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -0.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0626   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4729   -0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2266    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8076    2.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457   -2.1510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353   -0.0251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6457    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    1.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4729    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -0.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00740

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)NCC(O)COC1=CC=C(O)C=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H23NO3/c1-4-5-12-8-13(17)6-7-15(12)19-10-14(18)9-16-11(2)3/h4,6-8,11,14,16-18H,1,5,9-10H2,2-3H3

> <INCHI_KEY>
HNXRWPIZRBNFDD-UHFFFAOYSA-N

> <FORMULA>
C15H23NO3

> <MOLECULAR_WEIGHT>
265.348

> <EXACT_MASS>
265.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9950027835458399

> <JCHEM_AVERAGE_POLARIZABILITY>
30.384025954958055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-hydroxy-3-[(propan-2-yl)amino]propoxy}-3-(prop-2-en-1-yl)phenol

> <ALOGPS_LOGP>
1.52

> <JCHEM_LOGP>
1.859338248650214

> <ALOGPS_LOGS>
-2.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.087977676536648

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.066535489681012

> <JCHEM_PKA_STRONGEST_BASIC>
9.445426118802299

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
76.64370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00740

> <NAME>
4-hydroxy-alprenolol

$$$$