657028
  -OEChem-10051720003D

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    5.0064   -1.8305   -0.2512 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3310   -1.0120   -0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7620   -1.0640    0.8509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9702   -0.2820   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    2.6058   -0.5874 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0663   -1.7537    1.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990    3.3557    0.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4170   -0.6002    0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4298   -1.9633    0.8345 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02711

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@@H](O)[C@H](O)[C@@H](O)CN1C(=O)N(CCCCOP(O)(O)=O)C2=C1NC(=O)NC2=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+/m0/s1

> <INCHI_KEY>
VBXZSBKAJFXURR-QXFUBDJGSA-N

> <FORMULA>
C14H23N4O11P

> <MOLECULAR_WEIGHT>
454.3264

> <EXACT_MASS>
454.11009411

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.060279273227873

> <JCHEM_AVERAGE_POLARIZABILITY>
41.02513323409566

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-{2,6,8-trioxo-9-[(2S,3R,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_NEUTRAL_CHARGE>
-2

> <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>
229.42999999999995

> <JCHEM_REFRACTIVITY>
106.27699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$