447832
  -OEChem-10051720113D

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    0.5658    2.3948    1.1761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8677    1.4763   -0.4894 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3783    1.8995   -0.0077 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6183    1.1206    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2395   -0.7549    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004   -1.1075    0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082   -1.5625    0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0614    0.3635   -1.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3619   -2.3733   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1752   -3.4432    0.8759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044   -4.5214    0.4290 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2907    1.7433    0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3420    0.2349    0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N5O7P/c1-2-3-23-26(21,22)24-4-7-9(19)10(20)13(25-7)18-6-17-8-11(14)15-5-16-12(8)18/h5-7,9-10,13,19-20H,2-4H2,1H3,(H,21,22)(H2,14,15,16)/t7-,9-,10-,13-/m1/s1

> <INCHI_KEY>
XAMXMSZRQHPMRX-QYVSTXNMSA-N

> <FORMULA>
C13H20N5O7P

> <MOLECULAR_WEIGHT>
389.301

> <EXACT_MASS>
389.110034531

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9917632502226013

> <JCHEM_AVERAGE_POLARIZABILITY>
35.44961026748676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-2.9731702679649983

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.457192437145252

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.912270417586781

> <JCHEM_PKA_STRONGEST_BASIC>
3.9428639213912606

> <JCHEM_POLAR_SURFACE_AREA>
175.06999999999996

> <JCHEM_REFRACTIVITY>
87.82339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.98e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$