445026
  -OEChem-10051720053D

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   -0.1433    4.1713   -0.1302 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0065    1.8607   -0.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2622    1.3048   -1.0273 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    0.7823   -0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7696    3.0640    0.5978 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5915    0.2081   -0.8787 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7146   -0.1820    0.0897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    3.5688    1.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9175   -0.7949   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6183   -0.0328   -0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0032   -1.2486    0.3179 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9882    0.0115    0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02927

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](N)[C@@H](CCCCCC(O)=O)NC(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N2O7P/c1-7(11)8(5-3-2-4-6-9(13)14)12-10(15)19-20(16,17)18/h7-8H,2-6,11H2,1H3,(H,12,15)(H,13,14)(H2,16,17,18)/t7-,8+/m0/s1

> <INCHI_KEY>
UJJZZEABROBUCE-JGVFFNPUSA-N

> <FORMULA>
C10H21N2O7P

> <MOLECULAR_WEIGHT>
312.2567

> <EXACT_MASS>
312.108637548

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.939018568439164

> <JCHEM_AVERAGE_POLARIZABILITY>
29.169009441211593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8S)-8-amino-7-{[(phosphonooxy)carbonyl]amino}nonanoic acid

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-1.0098431647563821

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.233425055023437

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0932730973875997

> <JCHEM_PKA_STRONGEST_BASIC>
9.420312559492633

> <JCHEM_POLAR_SURFACE_AREA>
159.17999999999998

> <JCHEM_REFRACTIVITY>
68.7576

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$