Mrv1652309272007332D          

 28 27  0  0  0  0            999 V2000
 9992.1356 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.8496 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.5651 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.2806 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.9941 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.7095 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4230 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1384 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8540 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5695 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2850 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0005 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7140 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4294 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1429 9992.7285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9991.4208 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.7060 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.9913 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.2766 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.5620 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.8473 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.1324 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9986.4157 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9985.7010 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.9864 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9984.2714 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9983.5567 9992.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9982.8421 9992.3165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0046437

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCO

> <INCHI_IDENTIFIER>
InChI=1S/C27H56O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28/h28H,2-27H2,1H3

> <INCHI_KEY>
ULCZGKYHRYJXAU-UHFFFAOYSA-N

> <FORMULA>
C27H56O

> <MOLECULAR_WEIGHT>
396.7329

> <EXACT_MASS>
396.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
84

> <JCHEM_AVERAGE_POLARIZABILITY>
57.9458707570477

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptacosan-1-ol

> <ALOGPS_LOGP>
10.13

> <JCHEM_LOGP>
11.030401240999998

> <ALOGPS_LOGS>
-7.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.84394282199214

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9922594096606376

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
127.95789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptacosanol

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0046437

> <GENERIC_NAME>
1-Heptacosanol

$$$$