10149052
  -OEChem-05201911063D

 34 33  0     1  0  0  0  0  0999 V2000
    2.6644    1.4358   -1.2619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9931    2.6542    0.5414 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106   -2.7637    0.7710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4517   -0.7652   -0.6441 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2905    0.0005    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0990   -0.6920    0.0491 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7760    0.0235   -0.5735 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368    0.2418    0.7110 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -2.0574    0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0524   -1.0728   -2.0936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2885    0.3492    0.8341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6285    1.0679    0.8402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2519    1.5782    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6166   -1.7157   -0.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5608    0.2010    1.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2087    0.9798   -0.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.8593   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6643    0.9618   -1.1326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5498   -0.5531   -1.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1364   -0.2074    0.7178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8663    0.4249    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7052   -1.9174    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.7084    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7585   -0.1637   -2.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8940   -1.5206   -2.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275   -1.7895   -2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5680    0.9853    1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3788   -0.5788    1.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    1.2766    1.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635    2.0194    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4013    0.4565    0.3637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6117   -2.9277   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1886   -3.6825    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331    2.2991   -1.7226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  2  0  0  0  0
  3  9  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 13  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
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15264

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC[C@@H](C)C[C@H](CN)CC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H21NO2/c1-3-4-8(2)5-9(7-11)6-10(12)13/h8-9H,3-7,11H2,1-2H3,(H,12,13)/t8-,9+/m1/s1

> <INCHI_KEY>
KKXFMWXZXDUYBF-BDAKNGLRSA-N

> <FORMULA>
C10H21NO2

> <MOLECULAR_WEIGHT>
187.283

> <EXACT_MASS>
187.15722892

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
21.875477811938325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,5R)-3-(aminomethyl)-5-methyloctanoic acid

> <ALOGPS_LOGP>
-0.26

> <JCHEM_LOGP>
-0.456432269610448

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.871351737156703

> <JCHEM_PKA_STRONGEST_BASIC>
10.22965946193549

> <JCHEM_POLAR_SURFACE_AREA>
63.32

> <JCHEM_REFRACTIVITY>
52.882000000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$