16500
  -OEChem-10051719423D

 63 66  0     1  0  0  0  0  0999 V2000
   -0.3572    3.4667    1.1986 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6623    1.6752    1.5647 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.0375    1.6867   -0.7958 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.8219   -0.8898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0649    2.0131   -3.8274 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -0.6735   -3.4983 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9316    3.2251    0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9450    0.2338    0.8963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6128   -2.2109   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312   -4.0059   -0.5918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2209    0.5051   -0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971    2.0963    1.0268 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2199   -2.7404    0.0502 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    4.5426    0.3799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502    2.6889    0.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0588    3.8423    2.6206 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4839   -0.6076   -0.3869 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -2.4453    0.6593 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7782    0.1326    1.1761 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6092   -1.3788    3.0848 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -3.3212    3.3116 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    1.5720   -2.9492 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3367    0.1666   -2.4712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1037    2.3788   -1.6567 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3925    0.4325   -1.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5157   -1.7951   -0.8256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3273   -2.7146   -1.1141 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1665   -0.3458   -1.1584 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0394   -2.1726   -0.4795 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7655    2.4714   -0.9372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8438    0.0780   -0.5179 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8140   -2.9872   -0.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408   -0.7016    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3393   -1.6774   -0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -1.8471    1.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901   -2.1771    2.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2692   -0.2895    2.3539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0792    1.6507   -3.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4367   -0.2875   -2.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5103    3.3838   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.5377   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8518   -1.8892    0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1984   -2.8228   -2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1202   -2.1969    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254    2.9639   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4013    1.4726   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8620    2.9310   -4.0768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455   -1.5303   -3.0967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0439   -1.8453   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7120   -3.9276    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9662    1.4192   -0.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -3.2640   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5345   -3.5398    4.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01774

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1

> <INCHI_KEY>
WFPZSXYXPSUOPY-ROYWQJLOSA-N

> <FORMULA>
C16H25N5O15P2

> <MOLECULAR_WEIGHT>
589.3417

> <EXACT_MASS>
589.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9916844278552956

> <JCHEM_AVERAGE_POLARIZABILITY>
49.395739027422906

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <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({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-6.899021641801549

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1889496244960305

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7305957006552422

> <JCHEM_PKA_STRONGEST_BASIC>
4.9288566408376395

> <JCHEM_POLAR_SURFACE_AREA>
311.74999999999994

> <JCHEM_REFRACTIVITY>
117.08579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$