446833
  -OEChem-10051719543D

 44 47  0     1  0  0  0  0  0999 V2000
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   -3.8949    0.8190   -1.6976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6422    3.0039   -2.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7187    2.4756    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7475    3.2289    0.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5035    1.0813   -0.5477 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7086   -0.0896    0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4948   -1.4042   -0.0304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4249    2.0517   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051   -2.4555    0.8936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9490    1.6140    0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194    0.2088    1.6803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -1.7108   -1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1211   -2.1488    2.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4774    0.6083   -0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3264   -0.8250    2.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022    0.1738   -0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7357    2.1977    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6022    0.7676    0.5287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936   -3.7822    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0537    1.7783    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8734   -3.0346   -1.7255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -4.0685   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3505   -0.8370   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    0.3330    0.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686   -1.2562   -1.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4554   -0.6725   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    0.8186   -1.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2646    1.2304    2.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9243   -0.9748   -2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2877   -2.9407    2.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    0.1834   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6428   -0.6014    3.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3398    2.9786    1.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6495   -4.6061    1.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6499    2.2476    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9215   -5.0989   -1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3058    3.6287   -2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7538   -1.3086   -2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5599    0.7752    1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0804   -2.0393   -1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4814   -0.9995    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 39  1  0  0  0  0
  3 40  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
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 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02360

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](C(=O)C1=CC2=CC=CC=C2C=C1)(C1=CC=CC2=CC=CC=C12)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H17O4P/c23-21(18-13-12-15-6-1-2-8-17(15)14-18)22(27(24,25)26)20-11-5-9-16-7-3-4-10-19(16)20/h1-14,22H,(H2,24,25,26)/t22-/m1/s1

> <INCHI_KEY>
OFHMUASCSJJNNA-JOCHJYFZSA-N

> <FORMULA>
C22H17O4P

> <MOLECULAR_WEIGHT>
376.3417

> <EXACT_MASS>
376.086445544

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1457098788482318

> <JCHEM_AVERAGE_POLARIZABILITY>
38.3952512710426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-(naphthalen-1-yl)-2-(naphthalen-2-yl)-2-oxoethyl]phosphonic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.9301056066666664

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.069133741792728

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5433069339141405

> <JCHEM_PKA_STRONGEST_BASIC>
-7.8317129400201555

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
104.70940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$