657027
  -OEChem-12101918393D

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    1.8958    0.6220    1.6229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6395   -1.5024   -0.1082 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2912    2.8548    0.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590    0.0169    0.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6679   -0.5771   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1219   -0.5638   -0.1969 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0150    0.0319    2.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5876    1.0408    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4196   -0.5531    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02135

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C2=C(N(CCCCOP(O)(O)=O)C(=O)N2C[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)N([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H23N4O11P/c19-6-8(21)10(22)7(20)5-18-11-9(12(23)16-13(24)15-11)17(14(18)25)3-1-2-4-29-30(26,27)28/h7-8,10,19-22H,1-6H2,(H2,26,27,28)(H2,15,16,23,24)/t7-,8-,10+/m1/s1

> <INCHI_KEY>
VBXZSBKAJFXURR-MRTMQBJTSA-N

> <FORMULA>
C14H23N4O11P

> <MOLECULAR_WEIGHT>
454.3264

> <EXACT_MASS>
454.11009411

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
40.86202418874426

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{2,6,8-trioxo-9-[(2R,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2,3,6,7,8,9-hexahydro-1H-purin-7-yl}butoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-3.914293275666667

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.723392982734285

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8051763585933827

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741788129840154

> <JCHEM_POLAR_SURFACE_AREA>
229.43

> <JCHEM_REFRACTIVITY>
106.27699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-thiocitrulline

> <JCHEM_VEBER_RULE>
0

$$$$