Mrv2104 06072104292D          

 22 23  0  0  0  0            999 V2000
 9999.4361 9999.3051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.7221 9998.8921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9998.0075 9999.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.1494 9999.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.7221 9998.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.0075 9997.6554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.1519 9998.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.0088 9998.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.436110000.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.151910000.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.580010000.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.865710000.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.8657 9999.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.5800 9998.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.2944 9999.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.294410000.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2929 9998.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5785 9999.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8640 9998.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.8639 9998.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.5784 9997.6549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2929 9998.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  6  0  0  0
  2  3  1  0  0  0  0
  2  5  1  6  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  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 11  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  3 17  1  0  0  0  0
 19  4  1  0  0  0  0
  7 13  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001386

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H](CC1=CC(O)=CC=C1)[C@H](CO)CC1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1/C18H22O4/c19-11-15(7-13-3-1-5-17(21)9-13)16(12-20)8-14-4-2-6-18(22)10-14/h1-6,9-10,15-16,19-22H,7-8,11-12H2/t15-,16-/s2

> <INCHI_KEY>
DWONJCNDULPHLV-MNSHXRSINA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.37

> <EXACT_MASS>
302.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002410423503083001

> <JCHEM_AVERAGE_POLARIZABILITY>
32.783796183942016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2,3-bis[(3-hydroxyphenyl)methyl]butane-1,4-diol

> <JCHEM_LOGP>
2.648203614

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.395474277447398

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.793418141582793

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603209181436301

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
86.3606

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(-)-enterodiol

> <JCHEM_VEBER_RULE>
0

$$$$