Mrv1652309272007282D          

 18 18  0  0  0  0            999 V2000
 9998.5661 9998.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8521 9999.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1381 9998.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4260 9999.1668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8521 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.138110000.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.566110000.4023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.566110001.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.423010000.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.1360 9999.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.851010000.4023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5639 9999.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.7089 9999.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.994410000.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2799 9999.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2798 9999.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.9943 9998.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7089 9999.1658    0.0000 C   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
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  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
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 13  9  1  0  0  0  0
 15  7  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM033563

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC(CO)CO)C=CC(CCCO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H20O5/c1-17-13-7-10(3-2-6-14)4-5-12(13)18-11(8-15)9-16/h4-5,7,11,14-16H,2-3,6,8-9H2,1H3

> <INCHI_KEY>
WAPGRPJEBCULTQ-UHFFFAOYSA-N

> <FORMULA>
C13H20O5

> <MOLECULAR_WEIGHT>
256.2949

> <EXACT_MASS>
256.13107375

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
27.39030933109222

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
0.3033464333333338

> <ALOGPS_LOGS>
-2.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.950542619911666

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.274742739573625

> <JCHEM_PKA_STRONGEST_BASIC>
-2.377415996735257

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
67.4111

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[4-(3-hydroxypropyl)-2-methoxyphenoxy]propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-[4-(3-Hydroxypropyl)-2-methoxyphenoxy]-1,3-propanediol

$$$$