4178
  -OEChem-10051719133D

 30 30  0     1  0  0  0  0  0999 V2000
   -0.7219   -0.1308    0.5860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9941   -0.5398   -1.0632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -0.3320    0.0475 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6363   -0.2880   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6051   -0.0319    0.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845   -1.1821    0.1777 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1652    1.2184    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4287    0.9476    0.8017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358   -1.0810   -0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5164    1.3194   -0.3166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3018    0.1697   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -2.5303    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413    2.4609    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1561   -1.1727    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4138   -1.2197   -1.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5217    0.5415   -1.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4614    0.9085    1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3293    1.8319    0.1621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7801    1.0879    1.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3598   -1.9679   -0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9711    2.2865   -0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9375    0.2443   -1.7124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9516   -0.5462   -0.7136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3537    0.2482   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971   -2.5031    1.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -2.8949   -0.4520 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5729   -3.2587    0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2531    2.5862   -0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    2.4326    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9703    3.3501    0.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00379

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N)COC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7,12H2,1-3H3

> <INCHI_KEY>
VLPIATFUUWWMKC-UHFFFAOYSA-N

> <FORMULA>
C11H17NO

> <MOLECULAR_WEIGHT>
179.2588

> <EXACT_MASS>
179.131014171

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9969763276468159

> <JCHEM_AVERAGE_POLARIZABILITY>
21.17105272909013

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,6-dimethylphenoxy)propan-2-amine

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.4620085449999998

> <ALOGPS_LOGS>
-2.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.5181501174897

> <JCHEM_POLAR_SURFACE_AREA>
35.25

> <JCHEM_REFRACTIVITY>
54.9722

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$