Mrv1652306242105153D          

 27 26  0  0  0  0            999 V2000
    4.2731    0.1554   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8336    0.6281   -0.2201 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9041   -0.3814    0.4278 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4988    0.1720    0.3144 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4936   -0.7592    0.9290 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8863   -0.2051    0.8246 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7702   -1.1120    1.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -0.0483   -0.6007 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7118    0.5079   -0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7371    0.4491    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613   -0.9320   -0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    0.6614   -0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7179    1.5697    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.8035   -1.2509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -0.6246    1.4558 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455   -1.3007   -0.1767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4474    1.1920    0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2964    0.2497   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4668   -1.7253    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2056   -0.8829    2.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9121    0.7327    1.4022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6952   -0.7920    1.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2715   -1.0242   -1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6342    0.7201   -1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4462   -0.3229   -0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8620    1.1464   -1.5380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078    1.1226    0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  1  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3/t8-/m1/s1

> <INCHI_KEY>
NMRPBPVERJPACX-MRVPVSSYSA-N

> <FORMULA>
C8H18O

> <MOLECULAR_WEIGHT>
130.231

> <EXACT_MASS>
130.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.093680712098948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-octan-3-ol

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
2.633556695666667

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.251219599164255

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3767165473255547

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
40.2797

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-octan-3-ol

> <JCHEM_VEBER_RULE>
1

> <NP-MRD_ID>
NP0021424

> <GENERIC_NAME>
3-Octanol

$$$$