125017
  -OEChem-10051720503D

 44 45  0     1  0  0  0  0  0999 V2000
   -1.3482    0.5910   -1.4914 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4342    2.2329   -0.2134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230   -2.8292    0.0218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5751    0.1845   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3801   -0.6638    0.3003 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6798    1.4509    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8757   -0.6325   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9153    2.2860    0.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1063    0.2091   -0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1931    1.4566    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2838   -2.0058   -0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9198    0.1179    0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6551    0.3933    1.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.5261   -1.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9263   -4.0583   -0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -3.1459    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451    1.1100    1.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5098    1.2427   -1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    1.5346   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5532   -0.8779    1.3630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    2.1031    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7196    1.1807    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019   -1.0649    0.9280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8717   -1.4547   -0.7957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8112    2.7069   -0.6235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867    3.1338    1.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0115   -0.3946   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0735    0.5036   -1.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748    1.1612    1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0479    2.0668    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2092   -2.5807   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1598   -1.8276   -1.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5254   -0.1652   -2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3300    0.0767    2.2813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8055    0.2643   -2.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870   -3.8258   -1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -4.6819   -0.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -4.6508   -0.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089   -3.8740    1.7574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3313   -3.5804    1.6554 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -2.2831    2.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4291    1.3325    2.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8463    1.5572   -2.2052 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    2.3437    0.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  0  0  0  0
  2 19  1  0  0  0  0
  2 44  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
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 18 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06700

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC(C1=CC=C(O)C=C1)C1(O)CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25NO2/c1-17(2)12-15(13-6-8-14(18)9-7-13)16(19)10-4-3-5-11-16/h6-9,15,18-19H,3-5,10-12H2,1-2H3

> <INCHI_KEY>
KYYIDSXMWOZKMP-UHFFFAOYSA-N

> <FORMULA>
C16H25NO2

> <MOLECULAR_WEIGHT>
263.3752

> <EXACT_MASS>
263.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9858263351837057

> <JCHEM_AVERAGE_POLARIZABILITY>
30.321550562188158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(dimethylamino)-1-(1-hydroxycyclohexyl)ethyl]phenol

> <ALOGPS_LOGP>
2.60

> <JCHEM_LOGP>
2.293426606330164

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.4566346634265

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.111714219159039

> <JCHEM_PKA_STRONGEST_BASIC>
8.871147401604278

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
78.5419

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$