Mrv1909 06222019432D          

 29 31  0  0  0  0            999 V2000
    0.9207   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -4.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -3.6019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -2.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -2.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3496   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5082    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2227    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6352    1.8710    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496    2.2835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9207    1.4585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0477    1.1565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102    3.2999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3977    4.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    2.8874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    3.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371    2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  6  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  9  7  2  0  0  0  0
  8  7  1  0  0  0  0
  8 12  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 14 18  1  0  0  0  0
 16 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 29  1  0  0  0  0
 20 25  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 24 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07404

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07404

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BPH-608

> <SYNONYMS>
(1-hydroxy-1-phosphono-2-[1,1';3',1'']terphenyl-3-yl-ethyl)-phosphonic acid

$$$$