Glycinol
  Mrv2104 06072104322D          

 21 24  0  0  0  0            999 V2000
    1.8728   -4.1559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4269   -3.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -3.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569   -2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -2.0737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8050   -2.7285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.4876    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7261   -1.1956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6882   -0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4250   -0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4722   -1.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2090   -1.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -1.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8517   -0.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5413   -0.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1147   -0.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7824   -1.8585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6573   -2.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765   -2.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
  4 20  1  0  0  0  0
 19 21  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB001714

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12OC3=C(C=CC(O)=C3)[C@]1(O)COC1=C2C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C15H12O5/c16-8-1-3-10-12(5-8)19-7-15(18)11-4-2-9(17)6-13(11)20-14(10)15/h1-6,14,16-18H,7H2/t14-,15+/s2

> <INCHI_KEY>
QMXOFBXZEKTJIK-PVRQQBJHNA-N

> <FORMULA>
C15H12O5

> <MOLECULAR_WEIGHT>
272.256

> <EXACT_MASS>
272.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.011654509600833292

> <JCHEM_AVERAGE_POLARIZABILITY>
26.925583096004374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10S)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.708148958333333

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.705735069781737

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.104196321979753

> <JCHEM_PKA_STRONGEST_BASIC>
-4.0930748643338415

> <JCHEM_POLAR_SURFACE_AREA>
79.15

> <JCHEM_REFRACTIVITY>
69.66670000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10S)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2(7),3,5,11(16),12,14-hexaene-5,10,14-triol

> <JCHEM_VEBER_RULE>
0

$$$$