448505
  -OEChem-10051719583D

 42 44  0     1  0  0  0  0  0999 V2000
    6.2580   -1.3844   -0.3699 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.7328   -0.6410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6062    3.4989   -0.8829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    3.8514    1.1328 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001    0.5995   -0.2890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.0607    1.3723 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7599   -2.1334   -1.7040 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7406   -2.5803    0.5761 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2184   -0.4283    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1895    0.0393   -0.0454 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7304   -1.6482    1.3103 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2334    0.1942   -1.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8709   -1.4684   -0.6352 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4393   -3.0179    1.1366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5143    2.4490    0.0786 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2144    2.5291    0.8568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3928    1.1089   -0.6488 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7569    1.8094   -0.0626 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9735    1.2551    0.6568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4579   -0.3351   -0.3915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -0.7800    0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7742   -1.3813    0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0341   -1.9529    0.3138 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9498    0.0391    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7155   -0.6171   -0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4250   -0.4402   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3908    2.5310    0.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3276    1.9847    1.8024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7005    1.1763   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0858    2.4582   -0.8849 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626    0.5256    1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5346    2.0639    1.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359    3.3707   -1.3738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0484    3.8066    1.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0810   -1.3860   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9550    0.1407   -1.6617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1209   -0.0776   -2.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8172   -3.3806    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3602   -3.4158    1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6122   -2.6186   -1.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -3.1507    1.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
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  5 24  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB02607

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H16N5O8P/c13-10-7-11(15-3-14-10)17(4-16-7)12-9(20)8(19)5(25-12)1-24-6(18)2-26(21,22)23/h3-5,8-9,12,19-20H,1-2H2,(H2,13,14,15)(H2,21,22,23)/t5-,8-,9-,12-/m1/s1

> <INCHI_KEY>
KJNLSEOJEFDELT-JJNLEZRASA-N

> <FORMULA>
C12H16N5O8P

> <MOLECULAR_WEIGHT>
389.2579

> <EXACT_MASS>
389.073649025

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.115408450524189

> <JCHEM_AVERAGE_POLARIZABILITY>
33.931446837498456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.61

> <JCHEM_LOGP>
-5.442230287967659

> <ALOGPS_LOGS>
-2.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.151831092321123

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6390465913937495

> <JCHEM_PKA_STRONGEST_BASIC>
3.940686763395696

> <JCHEM_POLAR_SURFACE_AREA>
203.13999999999996

> <JCHEM_REFRACTIVITY>
83.3374

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.97e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$