447110
  -OEChem-10051721273D

 43 44  0     1  0  0  0  0  0999 V2000
    1.2903   -3.1120    0.6197 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170   -3.8121    0.0174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978   -4.0820    0.1178 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3201   -2.8733    2.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2693   -0.1776   -0.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8281   -0.3528   -2.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2625   -1.1288   -0.0486 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3524    3.0136    1.4483 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    2.8154   -0.8394 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707   -1.6265   -0.3656 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1314   -0.5583   -0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3557   -0.0020    1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8547   -0.1607   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    1.3954    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3338    0.9825    1.1753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8328    0.8239   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -0.5367   -0.9767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2326    0.4557   -1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911    2.4229    0.2133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4556    0.7830   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4855   -0.1461   -0.3276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5483    2.0125    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    0.1581    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6853    2.3166    0.9675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7226    1.3894    1.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0464   -1.9547   -1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5881   -1.1953    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -0.3009    1.9050 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6773   -0.5978   -2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4768    1.3956    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3895    1.1225   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9525   -4.6330    0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -4.9522    0.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8040    1.3708   -1.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4924   -0.2147   -2.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4172   -1.1091   -0.8262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455    2.7412    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4299   -0.5640    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7630    3.2751    1.4723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6078    1.6261    1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    3.7303    1.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    2.7726    2.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4473    3.5398   -0.5371 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 10  1  0  0  0  0
  2 32  1  0  0  0  0
  3 33  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 27  1  0  0  0  0
  8 19  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 19  2  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
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 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08763

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](NC(=O)OCC1=CC=CC=C1)(C1=CC=C(C=C1)C(N)=N)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N3O5P/c17-14(18)12-6-8-13(9-7-12)15(25(21,22)23)19-16(20)24-10-11-4-2-1-3-5-11/h1-9,15H,10H2,(H3,17,18)(H,19,20)(H2,21,22,23)/t15-/m1/s1

> <INCHI_KEY>
FSNDLCSOLUMYRH-OAHLLOKOSA-N

> <FORMULA>
C16H18N3O5P

> <MOLECULAR_WEIGHT>
363.305

> <EXACT_MASS>
363.098407213

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.18137499532510362

> <JCHEM_AVERAGE_POLARIZABILITY>
35.30326478952196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(R)-{[(benzyloxy)carbonyl]amino}(4-carbamimidoylphenyl)methyl]phosphonic acid

> <ALOGPS_LOGP>
0.02

> <JCHEM_LOGP>
0.897462323907159

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.955561154025832

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4082916598177055

> <JCHEM_PKA_STRONGEST_BASIC>
11.480366018689903

> <JCHEM_POLAR_SURFACE_AREA>
145.73000000000002

> <JCHEM_REFRACTIVITY>
102.2953

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$