447048
  -OEChem-10051719473D

 59 62  0     1  0  0  0  0  0999 V2000
    4.2201   -0.0548    0.9411 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.1807    2.5264   -0.0152 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.5435   -3.3117    0.1469 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0635   -3.4979   -2.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0795   -1.7256   -3.0453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7752    2.1665   -1.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065   -1.5420    0.5630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3210    3.4118    1.2392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3415    3.5985   -1.3071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908    2.8408   -0.5595 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305    1.7812   -3.1917 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379    0.9340    0.2595 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9095    0.0892    2.5223 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6433    0.2345    0.5608 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    3.1526    1.4763 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    2.9775   -0.8994 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -2.3282   -0.3802 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7189   -1.8289   -0.2424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739   -1.3976    1.7249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091   -0.3900    2.9792 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8600   -0.3665    2.1669 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -2.4089   -1.5794 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5139   -1.8360   -1.7052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9124   -2.9551   -0.1550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3025   -2.8562   -0.9264 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3799   -1.9335    0.8720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560    2.4425    0.2804 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6970    2.8389   -0.4805 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9560    2.3048   -0.8471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0956    1.6078   -1.8917 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5838    2.4393    0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -1.6822    0.8119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -2.3914   -0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -1.3814    0.8786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5054   -0.7100    2.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3180   -0.7485    2.7771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6946   -1.6797   -1.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722   -0.8451   -1.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5238   -3.8615   -0.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5709   -3.7257   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7186   -1.0625    0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612   -2.3677    1.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6670    3.9168   -0.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636    1.7577   -0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0227    0.5369   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6224    1.3528    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    2.9220    1.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9539   -3.8656   -2.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -1.4043   -3.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343   -2.8550   -1.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1832    3.1494    1.6043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6045    3.9885   -1.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2512    0.8731    3.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5305   -0.6024    1.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    2.8134    2.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02059

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@@](O)(=O)O[P@@](O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18)/t5-,6-,8-,9-,10-,11-,14-,15+/m1/s1

> <INCHI_KEY>
SRNWOUGRCWSEMX-ZQSHOCFMSA-N

> <FORMULA>
C15H23N5O14P2

> <MOLECULAR_WEIGHT>
559.3157

> <EXACT_MASS>
559.071673493

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9917274391561781

> <JCHEM_AVERAGE_POLARIZABILITY>
46.29025466420544

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <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}(hydroxy)phosphoryl)oxy]({[(2R,3S,4R,5S)-3,4,5-trihydroxyoxolan-2-yl]methoxy})phosphinic acid

> <ALOGPS_LOGP>
-1.80

> <JCHEM_LOGP>
-6.1615488764215405

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.283027015166814

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8542479274454697

> <JCHEM_PKA_STRONGEST_BASIC>
4.930731259644618

> <JCHEM_POLAR_SURFACE_AREA>
291.5199999999999

> <JCHEM_REFRACTIVITY>
111.1233

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$