16086422
  -OEChem-06222015433D

 49 51  0     0  0  0  0  0  0999 V2000
   -4.9151    1.3411    0.6824 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1245    1.4087   -0.8764 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -0.1713   -1.2013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2474    2.5448   -0.3431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367    2.0972    1.9396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8865    2.5456   -1.7360 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4962    2.2440    0.3565 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0785    0.4562    1.0199 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1429    0.5914   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4825    0.4694   -0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -0.6034    0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -1.6200    0.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6485   -1.3580    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2653   -2.2989    0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732   -2.8002   -0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6857   -2.0400    0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1903   -3.4905   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5594   -3.7411   -0.6380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609   -0.7294    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5305   -0.4803    0.1483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5802   -3.1012    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4249   -1.5417    0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -2.8521    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    0.8783    0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1716    1.6138    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3554    1.4529   -1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6485    2.9236    1.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8323    2.7627   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9789    3.4980   -0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8634   -1.1512    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5615   -0.0971    1.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3279   -0.4377    0.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4447   -0.6342   -1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5373   -3.0041   -0.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4821   -4.2384   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9149   -4.6653   -1.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040    3.1383   -0.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    2.6097    2.5501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3551    3.1678   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7121    2.8108    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4908    0.1161   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549   -4.1351    0.3245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4955   -1.3651    0.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459   -3.6775    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    1.1813    2.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470    0.8938   -2.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7625    3.4962    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    3.2103   -2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3502    4.5179   -0.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
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  3 33  1  0  0  0  0
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 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07404

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/YXQQNSYZOQHKHD-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC(CC1=CC=CC(=C1)C1=CC(=CC=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-6-4-9-17(12-15)19-11-5-10-18(13-19)16-7-2-1-3-8-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
YXQQNSYZOQHKHD-UHFFFAOYSA-N

> <FORMULA>
C20H20O7P2

> <MOLECULAR_WEIGHT>
434.3161

> <EXACT_MASS>
434.068426018

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.23761576706165732

> <JCHEM_AVERAGE_POLARIZABILITY>
40.859990976141496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-2-{3'-phenyl-[1,1'-biphenyl]-3-yl}-1-phosphonoethyl)phosphonic acid

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.754974133

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4481822568426637

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.68526558753422

> <JCHEM_PKA_STRONGEST_BASIC>
-5.202324709925713

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
109.554

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-2-{3'-phenyl-[1,1'-biphenyl]-3-yl}-1-phosphonoethylphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$