5478838
  -OEChem-10051719473D

 56 57  0     1  0  0  0  0  0999 V2000
    4.7593   -0.6073    0.0882 P   0  0  2  0  0  0  0  0  0  0  0  0
    6.0466   -1.5652    0.2655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8640    0.6928    0.8089 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.4417    2.2557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7655    2.1147   -0.5892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4545    4.1594    0.3255 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5987    1.2020    0.0898 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6845    0.3261   -2.0670 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -1.1625    0.4344 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4407   -1.6690    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9686   -2.1609    0.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5600   -0.5111   -1.6731 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8530    0.2299    1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -1.7299    0.6483 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481   -1.8620   -2.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0585   -2.1199   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468   -0.9422    1.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    2.5842    0.4409 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3665   -1.7220   -0.8213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4546   -0.5442    1.2865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0645   -0.9341    0.0940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.4770   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0224    3.0426    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4209   -0.5214   -0.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924   -1.3192    0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576    0.6745   -0.8710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003   -0.9212   -0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9657    1.0725   -1.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0370    0.2746   -0.7456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9109   -1.0891   -0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5656   -2.6700    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957   -1.7674    1.8074 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754   -2.2983    2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1446   -3.1504    0.5063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -0.0106   -1.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5785   -2.3888   -2.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -1.7484   -3.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8192   -2.5066   -2.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    0.9426   -0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036   -1.8587    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642   -0.1137   -1.8002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6428    1.2198   -1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5236   -2.7315   -1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -0.6363    2.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4429    2.6883    1.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8266   -2.0340   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847    0.0692    2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    3.1791    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2776    4.5254    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3664    3.4172   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
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M  END
> <DATABASE_ID>
DB02062

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N2O5P/c1-14(21(25)26)23-20(24)19(13-29(27,28)15(2)22)12-16-8-10-18(11-9-16)17-6-4-3-5-7-17/h3-11,14-15,19H,12-13,22H2,1-2H3,(H,23,24)(H,25,26)(H,27,28)/t14-,15+,19+/m0/s1

> <INCHI_KEY>
CWJPVKSBGVPXRD-QMTMVMCOSA-N

> <FORMULA>
C21H27N2O5P

> <MOLECULAR_WEIGHT>
418.4232

> <EXACT_MASS>
418.165758496

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0017631511681973

> <JCHEM_AVERAGE_POLARIZABILITY>
42.608105929821605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-[(2S)-3-{[(1R)-1-aminoethyl](hydroxy)phosphoryl}-2-({[1,1'-biphenyl]-4-yl}methyl)propanamido]propanoic acid

> <ALOGPS_LOGP>
0.22

> <JCHEM_LOGP>
0.6536434870606658

> <ALOGPS_LOGS>
-4.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
4.233485508979776

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.04377127961443461

> <JCHEM_PKA_STRONGEST_BASIC>
9.564494438726042

> <JCHEM_POLAR_SURFACE_AREA>
129.72000000000003

> <JCHEM_REFRACTIVITY>
110.95000000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.35e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$