68951
  -OEChem-04192111443D

 35 35  0     1  0  0  0  0  0999 V2000
   -0.6152    2.2429    2.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -1.6799    0.7954 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6830   -0.6030   -1.4908 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4475    0.2461   -0.5176 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9414    1.7537    0.7241 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0992    0.7515    0.8088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171   -0.7200   -0.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2983    1.1195    0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1095   -1.9009    0.4212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9141   -1.1767   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8434    0.0035    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    1.6693   -1.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -0.5809    0.1987 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042    1.0851   -1.5511 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5671   -0.0402   -0.9488 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8731   -2.1700    1.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2555    2.6201    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625    1.2596    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8222   -0.0391    1.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -0.2551   -0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7104    1.0239   -1.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -2.7292    0.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1171   -2.2826    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -1.6605    1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2327   -0.3285   -2.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -1.8844   -1.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805   -1.6716   -2.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3670   -0.3662    1.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315    2.5449   -1.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2017    2.7663    1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4514    1.5108   -2.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9337   -1.3698   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544   -2.5087    1.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9054   -1.4405    2.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333   -3.0483    2.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 30  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03357

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(O)C=CC(=C1)C(O)CNC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO3/c1-8(2)13-7-11(15)9-4-5-10(14)12(6-9)16-3/h4-6,8,11,13-15H,7H2,1-3H3

> <INCHI_KEY>
XXCCGRRUBBGZRE-UHFFFAOYSA-N

> <FORMULA>
C12H19NO3

> <MOLECULAR_WEIGHT>
225.288

> <EXACT_MASS>
225.136493476

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0001702543228772

> <JCHEM_AVERAGE_POLARIZABILITY>
25.05306805013908

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{1-hydroxy-2-[(propan-2-yl)amino]ethyl}-2-methoxyphenol

> <ALOGPS_LOGP>
0.48

> <JCHEM_LOGP>
0.7351206563721874

> <ALOGPS_LOGS>
-1.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.210361392200662

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.105358724796575

> <JCHEM_PKA_STRONGEST_BASIC>
9.36358457363901

> <JCHEM_POLAR_SURFACE_AREA>
61.72

> <JCHEM_REFRACTIVITY>
62.88000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
metiprenaline

> <JCHEM_VEBER_RULE>
0

$$$$