3590
  -OEChem-10061700253D

 29 28  0     1  0  0  0  0  0999 V2000
    3.3465   -0.8464   -0.5568 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0122   -0.7968   -0.0378 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9635   -0.5983   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3208   -0.0110   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    0.0855    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5591   -0.6244   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8278   -0.0216    0.3334 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4953   -0.0106    1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    1.3926   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0069    1.4309   -0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9025   -0.5823   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -1.6637   -0.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    0.0747    1.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2870    1.1307   -0.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6311   -0.5964   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4913   -1.6834   -0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7364   -0.0479    1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3072   -1.0075    1.9318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8295    0.7036    2.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5264    0.2456    1.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4588    1.3962   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    1.7369   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    2.1215   -0.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9581    1.8342    0.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0042    1.5250   -1.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2202    2.0750    0.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2440   -1.7373   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8335   -0.4147    0.4292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9122   -1.7551    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  0  0  0  0
  2  7  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13574

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(N)CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C8H19NO/c1-7(9)5-4-6-8(2,3)10/h7,10H,4-6,9H2,1-3H3

> <INCHI_KEY>
LREQLEBVOXIEOM-UHFFFAOYSA-N

> <FORMULA>
C8H19NO

> <MOLECULAR_WEIGHT>
145.246

> <EXACT_MASS>
145.146664236

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
18.21820260735776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-amino-2-methylheptan-2-ol

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
0.8200569153333332

> <ALOGPS_LOGS>
-0.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.53074041884456

> <JCHEM_PKA_STRONGEST_BASIC>
10.430803367326943

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
43.79789999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cardiomax

> <JCHEM_VEBER_RULE>
0

$$$$