444862
  -OEChem-10051720063D

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    0.4762   -3.5664    0.0251 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391   -3.8849   -1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6373   -4.2767    1.3449 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7867    2.1577   -0.7569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2983    0.3635    0.3693 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4751    0.9970   -0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8344    0.4609    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0462    0.6833    0.7708 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3562    1.1972    0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    1.0937   -0.7125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1956    0.3573   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2753   -1.1437    0.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307    2.5166    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3321    0.5939   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8455   -1.0641   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9449    2.9441   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3890    0.8814   -0.9586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3951    4.3518    0.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02981

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](CCCC)(NCC1=C(COP(O)(O)=O)C=NC(C)=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N2O7P/c1-3-4-5-12(14(18)19)16-7-11-10(8-23-24(20,21)22)6-15-9(2)13(11)17/h6,12,16-17H,3-5,7-8H2,1-2H3,(H,18,19)(H2,20,21,22)/t12-/m0/s1

> <INCHI_KEY>
NHVFCSUYJRWFNW-LBPRGKRZSA-N

> <FORMULA>
C14H23N2O7P

> <MOLECULAR_WEIGHT>
362.3154

> <EXACT_MASS>
362.124287612

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9710770185261663

> <JCHEM_AVERAGE_POLARIZABILITY>
34.91550735068836

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]hexanoic acid

> <ALOGPS_LOGP>
-0.29

> <JCHEM_LOGP>
-2.683458212070665

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.9905379159740408

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1914232070222104

> <JCHEM_PKA_STRONGEST_BASIC>
9.79090292167808

> <JCHEM_POLAR_SURFACE_AREA>
149.21

> <JCHEM_REFRACTIVITY>
85.7148

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$