Mrv1652309272007292D          

 34 33  0  0  0  0            999 V2000
 9995.8239 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5388 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2538 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9686 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.6834 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.3991 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.1127 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8283 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5420 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2577 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.9733 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.6869 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.4026 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.1203 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.8339 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5495 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.2631 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.9788 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10008.6944 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10009.4080 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10010.1236 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1091 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.3943 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.6793 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.9644 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9992.2475 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9991.5327 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.8179 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9990.1029 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9989.3880 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9988.6731 9998.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9998.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9987.2433 9998.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9987.9583 9999.3071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  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
 15 16  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
 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
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0074128

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H64O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32(33)34/h2-31H2,1H3,(H,33,34)

> <INCHI_KEY>
ICAIHSUWWZJGHD-UHFFFAOYSA-N

> <FORMULA>
C32H64O2

> <MOLECULAR_WEIGHT>
480.862

> <EXACT_MASS>
480.490631301

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
68.76772908906236

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dotriacontanoic acid

> <ALOGPS_LOGP>
10.49

> <JCHEM_LOGP>
13.369681417666667

> <ALOGPS_LOGS>
-7.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
150.69960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
30

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lacceroic acid

> <JCHEM_VEBER_RULE>
0

> <NP-MRD_ID>
NP0074128

> <GENERIC_NAME>
Dotriacontanoic acid

$$$$