447336
  -OEChem-10051720183D

 35 36  0     1  0  0  0  0  0999 V2000
   -1.5612    2.2802    0.4329 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5893    3.4370   -0.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9959    2.6675   -0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5566    2.1450    1.9270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3103    0.6667   -0.0667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0827    0.8120   -0.4946 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9463   -0.4101   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0303   -0.3490   -0.8207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757   -0.3860   -0.4084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0053   -0.6534   -1.1333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6602   -1.2600    0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8020   -1.7803   -0.9305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4568   -2.3869    0.9824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3981    0.4143   -1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -1.2201    0.6292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5277   -2.6471    0.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7392    0.3797   -0.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -1.2546    1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1462   -0.4547    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    1.0793   -1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3728    0.4922    0.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -0.1330   -1.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6065   -1.3515   -0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2277    0.0169   -1.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8534   -1.0816    1.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6364   -1.9823   -1.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -3.0591    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0920    1.0694   -1.8811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1520   -1.8459    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1489   -3.5237    0.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6497    4.3402    0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4874    3.4331    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    1.0028   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295   -1.9038    1.8225 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1903   -0.4815    0.6508 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 31  1  0  0  0  0
  3 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03577

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](NCC1=CC=CC=C1)(C1=CC=CC=C1)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16NO3P/c16-19(17,18)14(13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10,14-15H,11H2,(H2,16,17,18)/t14-/m1/s1

> <INCHI_KEY>
SLMGIUOAZCYKPE-CQSZACIVSA-N

> <FORMULA>
C14H16NO3P

> <MOLECULAR_WEIGHT>
277.2555

> <EXACT_MASS>
277.086779895

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.94281299283182

> <JCHEM_AVERAGE_POLARIZABILITY>
26.98344068602605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(R)-(benzylamino)(phenyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
1.05

> <JCHEM_LOGP>
0.9137842145634789

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.244039162850632

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7217126680715178

> <JCHEM_PKA_STRONGEST_BASIC>
6.3716019174094685

> <JCHEM_POLAR_SURFACE_AREA>
69.56

> <JCHEM_REFRACTIVITY>
74.33000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$