Mrv1652306031608202D          

 25 29  0  0  0  0            999 V2000
    5.5878    0.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3594    1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    0.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    1.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6793   -0.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1677    0.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8300    0.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065   -1.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6472    0.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422   -2.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4930   -0.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0150   -1.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592   -0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   -2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1178   -1.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5949   -1.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8968   -0.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3742   -3.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5037   -2.8287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024   -2.6502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445   -1.8580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827   -2.5570    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  2  0  0  0  0
 13  5  2  0  0  0  0
 13  9  1  0  0  0  0
 14  6  2  0  0  0  0
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 15 13  1  0  0  0  0
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 16 14  1  0  0  0  0
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 18 12  1  0  0  0  0
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 19 17  2  0  0  0  0
 20 16  1  0  0  0  0
 20 18  2  0  0  0  0
 20 19  1  0  0  0  0
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 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044517

> <DATABASE_NAME>
chemdb

> <SMILES>
OP1(=O)OC2=C(C3=CC=CC=C3C=C2)C2=C(O1)C=CC1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H13O4P/c21-25(22)23-17-11-9-13-5-1-3-7-15(13)19(17)20-16-8-4-2-6-14(16)10-12-18(20)24-25/h1-12H,(H,21,22)

> <INCHI_KEY>
JEHUZVBIUCAMRZ-UHFFFAOYSA-N

> <FORMULA>
C20H13O4P

> <MOLECULAR_WEIGHT>
348.294

> <EXACT_MASS>
348.055145897

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
33.93123372132882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
13-hydroxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{18,23}]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-one

> <ALOGPS_LOGP>
3.71

> <JCHEM_LOGP>
4.704667579333333

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8249027755600364

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
95.15029999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
13-hydroxy-12,14-dioxa-13lambda5-phosphapentacyclo[13.8.0.0^{2,11}.0^{3,8}.0^{18,23}]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaen-13-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Dinaphtho[2,1-d:1',2'-f][1,3,2]dioxaphosphepin, 4-hydroxy-, 4-oxide, (11bR)-

> <CAS>
39648-67-4

$$$$