449500
  -OEChem-10051719473D

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    0.3934    1.7767   -1.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3710    2.5571    2.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9156    1.5675    3.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1303   -1.4721    1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6933   -4.1348    1.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7362   -1.0264   -0.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2465   -2.2593   -1.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5076   -2.0150   -1.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6782   -0.6503   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6494   -4.1341   -1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02046

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CC(C)C)(NC(=O)C1=CC=CO1)C(=O)N[C@@]([H])(CC1=CNC2=C1C=CC=C2)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H26N3O6P/c1-13(2)10-17(23-21(26)18-8-5-9-30-18)20(25)24-19(31(27,28)29)11-14-12-22-16-7-4-3-6-15(14)16/h3-9,12-13,17,19,22H,10-11H2,1-2H3,(H,23,26)(H,24,25)(H2,27,28,29)/t17-,19+/m0/s1

> <INCHI_KEY>
WHPKSASOSKNDPY-PKOBYXMFSA-N

> <FORMULA>
C21H26N3O6P

> <MOLECULAR_WEIGHT>
447.4214

> <EXACT_MASS>
447.155922091

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1585036963769575

> <JCHEM_AVERAGE_POLARIZABILITY>
44.021597948401684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R)-1-[(2S)-2-[(furan-2-yl)formamido]-4-methylpentanamido]-2-(1H-indol-3-yl)ethyl]phosphonic acid

> <ALOGPS_LOGP>
1.57

> <JCHEM_LOGP>
1.6397288013333329

> <ALOGPS_LOGS>
-3.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.026016036130875

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4929239300348436

> <JCHEM_PKA_STRONGEST_BASIC>
-2.89835352190524

> <JCHEM_POLAR_SURFACE_AREA>
144.66

> <JCHEM_REFRACTIVITY>
114.37089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$