2083
  -OEChem-10051719273D

 38 38  0     1  0  0  0  0  0999 V2000
    0.4165    2.7067   -1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8453   -1.0609    1.3085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7420   -0.7456   -2.0639 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2727    0.0320    0.5169 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3738   -0.8535    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088    0.9127   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7603    1.8442   -0.1737 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7126   -1.7668    1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9206   -1.6928   -1.0756 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5954   -0.0083   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4745    1.0629    0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0381    0.1863   -0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0138    1.2418    1.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763   -0.5340   -0.3292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7332   -0.3663    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1519    0.5216    1.8438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7855   -1.4800   -1.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348    1.5711   -0.8708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113    0.3822   -1.4889 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5429    0.5864    1.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0827    2.4876    0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0306   -1.1871    2.1812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5265   -2.4562    1.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8477   -2.3715    1.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8975   -1.1372   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9332   -2.1403   -0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189   -2.5233   -1.2393 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4922    0.5030   -1.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4816   -0.6482   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263    0.7396    0.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6189    0.0632   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.9298    2.1947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    3.2081   -1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    0.6569    2.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0248   -1.8665   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2577   -2.3491   -0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3364   -1.3525    0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1227   -1.3589   -2.7156 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 17  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01001

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)NCC(O)C1=CC(CO)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3

> <INCHI_KEY>
NDAUXUAQIAJITI-UHFFFAOYSA-N

> <FORMULA>
C13H21NO3

> <MOLECULAR_WEIGHT>
239.3107

> <EXACT_MASS>
239.152143543

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9950688155377649

> <JCHEM_AVERAGE_POLARIZABILITY>
26.858046828350286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.3444161509994905

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.179700150881738

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.121162873207071

> <JCHEM_PKA_STRONGEST_BASIC>
9.403548944560061

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
67.8709

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$