65482
  -OEChem-10051719443D

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    2.7282    3.0169   -0.8362 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0033   -2.5728    0.9763 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -3.1168    1.1983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4547   -4.1520    0.2306 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0124    2.4230    0.1162 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1570    2.6015    1.0689 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3483    2.5429    0.1313 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8812    1.5682   -0.9511 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2677    1.8989    0.7903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4585    1.7374   -0.1715 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7563    1.2023    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.1612    1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9863   -0.8032   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5930   -0.2219   -1.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2216   -1.3231    0.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8713   -1.8481   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6100   -3.0397    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2483   -1.5833   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.0127    1.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164    3.3731   -0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9006    3.9082    2.2935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023   -0.3924    1.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01910

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@](N)(CC[C@]([H])(N)C(O)=O)C[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N7O5/c16-6(1-2-7(17)15(25)26)3-8-10(23)11(24)14(27-8)22-5-21-9-12(18)19-4-20-13(9)22/h4-8,10-11,14,23-24H,1-3,16-17H2,(H,25,26)(H2,18,19,20)/t6-,7-,8+,10+,11+,14+/m0/s1

> <INCHI_KEY>
LMXOHSDXUQEUSF-YECHIGJVSA-N

> <FORMULA>
C15H23N7O5

> <MOLECULAR_WEIGHT>
381.387

> <EXACT_MASS>
381.176066881

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0035127254550495

> <JCHEM_AVERAGE_POLARIZABILITY>
37.68408382959907

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5S)-2,5-diamino-6-[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]hexanoic acid

> <ALOGPS_LOGP>
-3.05

> <JCHEM_LOGP>
-5.1386892308659196

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.481290772087096

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.944128511684566

> <JCHEM_PKA_STRONGEST_BASIC>
10.180205678501173

> <JCHEM_POLAR_SURFACE_AREA>
208.64999999999995

> <JCHEM_REFRACTIVITY>
92.67839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$