51678
  -OEChem-01191813023D

 37 37  0     0  0  0  0  0  0999 V2000
    1.1419   -0.2319   -0.9030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1163   -0.4279    0.7486 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4287   -1.0547    0.5414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1223    2.2140   -0.1408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8211    0.8947   -0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1583   -0.2712   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1509    0.8362    0.3037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    2.8519    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7770    3.2048   -1.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -1.4957   -0.4640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1555   -1.5542   -0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8181   -0.3883    0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0802   -0.9936   -0.1461 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401   -0.3193   -0.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8545   -2.8733   -0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7253   -0.3916    0.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9093    2.0845   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823    1.7346    0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989    3.1128    1.6650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    3.7695    1.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4690    2.1669    1.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    2.7736   -2.1262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1874    4.1258   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    3.4810   -0.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3106   -2.4025   -0.7716 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7657   -1.0609    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1281   -2.0066   -0.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414   -0.2466   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472    0.7097    0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1984   -3.6863   -0.3487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1792   -3.1157    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200   -2.8661   -0.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5189   -2.0010    0.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4621   -1.3336    0.7255 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4461   -0.9613    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    0.6154    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1089   -0.3279   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 34  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  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 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01915

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CNCCOC1=CC(C)=C(O)C=C1C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H21NO2/c1-9(2)11-8-12(15)10(3)7-13(11)16-6-5-14-4/h7-9,14-15H,5-6H2,1-4H3

> <INCHI_KEY>
GOHVWKGLNUZCRK-UHFFFAOYSA-N

> <FORMULA>
C13H21NO2

> <MOLECULAR_WEIGHT>
223.316

> <EXACT_MASS>
223.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
26.424540585268275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-[2-(methylamino)ethoxy]-5-(propan-2-yl)phenol

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.620966744255568

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.422528205705865

> <JCHEM_PKA_STRONGEST_BASIC>
9.481100461369481

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
66.4585

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-isopropyl-2-methyl-4-[2-(methylamino)ethoxy]phenol

> <JCHEM_VEBER_RULE>
0

$$$$