71040784
  -OEChem-11092211493D

 53 55  0     1  0  0  0  0  0999 V2000
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   -2.7164    0.5449   -1.9257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1243   -0.4021    0.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6499    1.3188    0.5609 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -2.1105   -0.3412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5210   -0.3737    0.6213 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7903   -0.4871   -1.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0192   -1.2485    1.8835 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1406    0.8875    2.2531 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    1.9319    0.5822 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3704   -3.2899   -1.0897 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6888   -3.3997   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3916   -1.7834   -1.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4161   -4.5934   -1.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8358   -0.9800    0.7504 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5829   -1.1959    0.6675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -1.6407   -1.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -0.1975    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9328   -1.7193    2.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8714    0.1215    0.6712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2184    1.9139   -0.6726 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769    0.8742    1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3567   -0.1593    2.6078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2032    2.7557   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810    2.4492   -1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9886    4.1333   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    3.8267   -1.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109    4.6687   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6181   -3.0609   -2.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -3.6162    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3560   -4.1596   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9579   -1.6674   -2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2533   -2.4543   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -4.7987   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3102   -4.5502   -1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1932   -5.4362   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8819   -0.7749    1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0101   -1.6832   -0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -2.1796   -2.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8160   -1.0374    2.9285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9072   -2.2081    2.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -2.4982    2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9438   -0.1153    3.6100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1403    2.3684    0.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478    1.8003   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8956    1.9267   -0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799    2.7011    1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1292    4.2434   -1.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3783    5.7411   -0.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
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  3 23  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03569

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@H](CN1C=NC2=C(N)N=CN=C12)OC[P@@](=O)(N[C@@H](C)C(O)=O)OC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H23N6O5P/c1-12(8-24-10-22-15-16(19)20-9-21-17(15)24)28-11-30(27,23-13(2)18(25)26)29-14-6-4-3-5-7-14/h3-7,9-10,12-13H,8,11H2,1-2H3,(H,23,27)(H,25,26)(H2,19,20,21)/t12-,13+,30+/m1/s1

> <INCHI_KEY>
NWHKAJWJKCADJB-SKNKREGJSA-N

> <FORMULA>
C18H23N6O5P

> <MOLECULAR_WEIGHT>
434.393

> <EXACT_MASS>
434.146754863

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.008418595351409

> <JCHEM_AVERAGE_POLARIZABILITY>
40.92531439599569

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-2-{[(S)-({[(2R)-1-(6-amino-9H-purin-9-yl)propan-2-yl]oxy}methyl)(phenoxy)phosphoryl]amino}propanoic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.4555887801449792

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.673685181161124

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.095210432888803

> <JCHEM_PKA_STRONGEST_BASIC>
3.487841309277357

> <JCHEM_POLAR_SURFACE_AREA>
154.48000000000002

> <JCHEM_REFRACTIVITY>
108.80550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(S)-{[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxy}methyl(phenoxy)phosphoryl]amino}propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$