16122553
  -OEChem-10051721023D

 48 51  0     0  0  0  0  0  0999 V2000
    1.9862    1.8485    0.7305 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.4748    0.4131   -0.6721 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2887    1.2700    1.7136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7191    0.3784   -0.3621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3241    1.5653   -0.7165 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068    3.2807    0.5275 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4228    0.2642   -1.8901 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    1.8661   -0.9239 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376    1.7912    1.8912 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4555   -0.7136   -0.5325 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766    0.6675    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9640   -0.7370    1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0090   -1.5305    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6355   -1.4042    0.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2574   -2.1474   -0.0636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6770   -2.0168    0.1497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210   -0.7906   -0.0066 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4897   -2.4000   -0.4778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -0.5962    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9252    0.7852   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -3.0170   -1.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5967   -3.1432   -1.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    1.3334   -0.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4797   -3.0995    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4734   -1.7010    0.5555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8536   -2.9470    0.7202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    1.6297   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4902    2.6742   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8814    2.9830   -0.3908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6227    3.4935   -0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8677   -1.3336    1.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5367   -0.6092    2.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2651   -0.7400    1.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5548   -2.5258   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8333    1.3530    2.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -3.6022   -1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711   -3.8219   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -4.0856    0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5427   -1.5989    0.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5241    2.0659   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1535    4.0899    0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7624    0.0759   -2.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7888    1.9719   -1.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4525   -3.8069    1.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0362    1.2481    0.1815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123    3.0663   -0.9801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7441    3.6444   -0.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5208    4.5476   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3 11  1  0  0  0  0
  3 35  1  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5 40  1  0  0  0  0
  6 41  1  0  0  0  0
  7 42  1  0  0  0  0
  8 43  1  0  0  0  0
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 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 19  2  0  0  0  0
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 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 28  2  0  0  0  0
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 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 44  1  0  0  0  0
 27 29  1  0  0  0  0
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 29 30  2  0  0  0  0
 29 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07410

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CC1=CC(=CC=C1)C1=CC=CC2=C1OC1=C2C=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O8P2/c21-20(29(22,23)24,30(25,26)27)12-13-5-3-6-14(11-13)15-8-4-9-17-16-7-1-2-10-18(16)28-19(15)17/h1-11,21H,12H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
BYVXAUZOTGITQZ-UHFFFAOYSA-N

> <FORMULA>
C20H18O8P2

> <MOLECULAR_WEIGHT>
448.2996

> <EXACT_MASS>
448.047690576

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.550810177356267

> <JCHEM_AVERAGE_POLARIZABILITY>
41.287657404712995

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-hydroxy-2-(3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl}phenyl)-1-phosphonoethyl]phosphonic acid

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
2.4685832010000004

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4481985029670872

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6853434496988782

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978937806912403

> <JCHEM_POLAR_SURFACE_AREA>
148.43

> <JCHEM_REFRACTIVITY>
109.5866

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$