444569
  -OEChem-10051720343D

 30 30  0     1  0  0  0  0  0999 V2000
    3.4120   -0.9543    1.1779 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9285    1.3946   -1.2429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -0.1412   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149   -1.3137   -0.5232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8886    0.7780    0.7496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9044   -0.6514   -0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -0.8294   -0.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3357    1.2587    0.6674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3115    0.0910    0.5615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9415    0.4707   -0.1087 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3545   -0.1031    0.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6206    0.4352   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4043   -1.9697    0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2877   -1.9209   -1.4075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2603    1.6736    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335    0.2528    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578   -1.2493   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -1.3362    0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6379   -1.6909   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1149   -0.2960   -1.5496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4541    1.9134   -0.2049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5756    1.8595    1.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.4724    0.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -0.4823    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    1.0242    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421   -0.6873   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0873    0.6996    0.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    1.8685   -1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0390    0.8766   -2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3215   -1.2935    1.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 30  1  0  0  0  0
  2 10  1  0  0  0  0
  2 28  1  0  0  0  0
  2 29  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04387

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@H](CO)CC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO/c10-9(7-11)6-8-4-2-1-3-5-8/h8-9,11H,1-7,10H2/t9-/m0/s1

> <INCHI_KEY>
QWDRYURVUDZKSG-VIFPVBQESA-N

> <FORMULA>
C9H19NO

> <MOLECULAR_WEIGHT>
157.2533

> <EXACT_MASS>
157.146664235

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9985069639480193

> <JCHEM_AVERAGE_POLARIZABILITY>
19.265050202597465

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-cyclohexylpropan-1-ol

> <ALOGPS_LOGP>
1.56

> <JCHEM_LOGP>
1.2251043959999997

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.12732197889706

> <JCHEM_PKA_STRONGEST_BASIC>
9.82521512307536

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
46.3043

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.96e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$