ZAF
  Mrv0541 02241214182D          

 36 37  0  0  0  0            999 V2000
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   -2.1302   -0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592   -0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5592    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447    0.3213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2736    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2736   -0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026   -0.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7026    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9881    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1302    0.7338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4158    0.3213    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8283   -0.3932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0033    1.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7013   -0.0912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7013   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    0.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    0.3213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4421    1.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1566   -0.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8711    1.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3000    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0145   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7289    0.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0145   -0.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  4  6  1  0  0  0  0
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  8  9  2  0  0  0  0
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 13 12  1  6  0  0  0
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M  END
> <DATABASE_ID>
DB08762

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@]([H])(C)[P@](O)(=O)O[C@@]([H])(CC1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H27N2O8P/c1-15(23-22(28)31-14-18-11-7-4-8-12-18)20(25)24-16(2)33(29,30)32-19(21(26)27)13-17-9-5-3-6-10-17/h3-12,15-16,19H,13-14H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)(H,29,30)/t15-,16+,19-/m0/s1

> <INCHI_KEY>
UPJNMOBJDSFRTI-FCEWJHQRSA-N

> <FORMULA>
C22H27N2O8P

> <MOLECULAR_WEIGHT>
478.4321

> <EXACT_MASS>
478.150502362

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9989610695865714

> <JCHEM_AVERAGE_POLARIZABILITY>
45.734041466848396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-({[(1R)-1-[(2S)-2-{[(benzyloxy)carbonyl]amino}propanamido]ethyl](hydroxy)phosphoryl}oxy)-3-phenylpropanoic acid

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
2.345141621333333

> <ALOGPS_LOGS>
-4.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.018308773270374

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.8442410530319566

> <JCHEM_PKA_STRONGEST_BASIC>
-4.908164016979425

> <JCHEM_POLAR_SURFACE_AREA>
151.26

> <JCHEM_REFRACTIVITY>
117.90160000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08762

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
O-(((1R)-((N-PHENYLMETHOXYCARBONYL-L-ALANYL)AMINO)ETHYL)HYDROXYPHOSPHONO)-L-BENZYLACETIC ACID

$$$$