5478865
  -OEChem-12161919133D

 30 29  0     1  0  0  0  0  0999 V2000
    3.8376   -1.5949   -0.6208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -0.3928    0.6943 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    0.1214   -0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    1.2178   -0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8594    0.6799    0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    0.6875   -0.2210 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9598   -0.3782   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    0.1745    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0601    1.8042   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -0.8972   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -1.4223    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3793   -0.3158   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780   -0.6869    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4202    2.0180   -0.7615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    1.6628    0.9637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0486    1.4792   -0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9160    1.1378    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.3007   -1.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7626   -1.1870    0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9131   -0.8235   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5595    1.0070   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4368    0.5696    1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0786    1.4382   -0.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0219    2.2087    0.9869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    2.6252   -0.7316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9072   -0.3628    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4217   -0.4828    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2745   -1.7336    0.6296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   -1.2861   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2570   -2.1223    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  6  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  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
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02131

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C=O)[C@H](C)CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C9H19NO/c1-3-4-5-6-7-9(2)10-8-11/h8-9H,3-7H2,1-2H3,(H,10,11)/t9-/m1/s1

> <INCHI_KEY>
YWFHDUFNGSJLTL-SECBINFHSA-N

> <FORMULA>
C9H19NO

> <MOLECULAR_WEIGHT>
157.2533

> <EXACT_MASS>
157.146664235

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
9.985476455511758e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
19.44694673495959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(2R)-octan-2-yl]formamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.2188690639999997

> <ALOGPS_LOGS>
-2.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.792317686196768

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9936711408629331

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
46.967499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.62e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
1

$$$$