4629337
  -OEChem-10051720283D

 37 36  0     0  0  0  0  0  0999 V2000
   -5.0382    0.7306   -0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5479   -1.0288    0.4936 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1274   -0.3637   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    0.3360    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1070    0.4980    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834   -0.4969   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957   -0.2602   -0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    0.2777    0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311    0.6112    0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2079   -0.5368   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.1119   -0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4875    0.2425    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2779    0.1023   -0.3221 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0587   -1.2936    0.4661 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1366   -0.6499   -1.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4920    1.2878   -0.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4582    0.5821    1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0530    1.4144   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1165    0.8008    1.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6706   -1.4289    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543   -0.7727   -1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579   -1.1669    0.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3768   -0.5792   -1.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9677    1.2194   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0106    0.5375    1.2422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667    0.9268    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5649    1.5354   -0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1637   -0.8124   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2301   -1.4686    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199   -0.3872   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0048   -1.0274    0.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5785    0.5084    1.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5111    1.1646   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3595   -0.3589   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801    0.8344   -0.1867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2839   -0.2096   -1.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9598   -0.7007    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 37  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  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
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04082

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCCCOCO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h12H,2-11H2,1H3

> <INCHI_KEY>
CDMVCFBAVCCGIE-UHFFFAOYSA-N

> <FORMULA>
C11H24O2

> <MOLECULAR_WEIGHT>
188.3071

> <EXACT_MASS>
188.177630012

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.630339775587441e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
24.870700786173558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(decyloxy)methanol

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.53585937

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.063959823595159

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6456239731594784

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
55.5939

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$