188380
  -OEChem-10051720163D

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   -4.5605    0.0689   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8644    0.1429   -0.3420 C   0  0  1  0  0  0  0  0  0  0  0  0
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    6.2943    0.3741   -0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03458

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(CC[C@H](N)C(O)=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N7O5/c1-21(3-2-7(16)15(25)26)4-8-10(23)11(24)14(27-8)22-6-20-9-12(17)18-5-19-13(9)22/h5-8,10-11,14,23-24H,2-4,16H2,1H3,(H,25,26)(H2,17,18,19)/t7-,8+,10+,11+,14+/m0/s1

> <INCHI_KEY>
JISVTSUBJCPLSV-TWBCTODHSA-N

> <FORMULA>
C15H23N7O5

> <MOLECULAR_WEIGHT>
381.387

> <EXACT_MASS>
381.176066881

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5657512938012278

> <JCHEM_AVERAGE_POLARIZABILITY>
37.71410607103212

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl}(methyl)amino)butanoic acid

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-4.7618795989518885

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.467820620403403

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9041898528233694

> <JCHEM_PKA_STRONGEST_BASIC>
9.242233334507961

> <JCHEM_POLAR_SURFACE_AREA>
185.87

> <JCHEM_REFRACTIVITY>
93.56750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$