446493
  -OEChem-11151916253D

 36 38  0     1  0  0  0  0  0999 V2000
    5.1273    1.4569   -0.1282 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259    0.0651    0.0886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -2.4713    1.1671 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976   -3.3658   -0.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    0.7181    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9138    1.7262   -1.7085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2117    0.2576   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4947    2.6640    0.6845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4115    1.0485   -0.7745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -0.0180    0.3370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5711    0.8862    1.9876 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    1.0287    0.6620 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4495    0.2058   -1.6188 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0211   -2.0800   -0.1824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5008   -2.1773   -0.4983 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1904   -0.5775   -0.3540 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0479   -0.9435    0.2082 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437   -0.4314   -0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009    0.1707   -0.1610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    0.4312    1.6406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.7195    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1968   -0.0849   -1.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2233    0.7711   -0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178   -2.6839   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6545   -2.1105   -1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.3241   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1971   -1.1213    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1874   -0.1491   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1190   -1.2017   -0.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -3.4323    1.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0152   -3.3849    0.9426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    0.3977    2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6068   -0.5297   -2.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1762    1.4367    1.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    2.2328   -2.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1574    0.4692   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 23  2  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  1  0  0  0  0
 12 21  1  0  0  0  0
 12 23  1  0  0  0  0
 12 34  1  0  0  0  0
 13 22  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02905

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@@H]1[C@@H](COP(O)(O)=O)O[C@@H]([C@@H]1O)N1C=NC2=C1C=NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N4O8P/c15-6-5(2-21-23(18,19)20)22-9(7(6)16)14-3-12-8-4(14)1-11-10(17)13-8/h1,3,5-7,9,15-16H,2H2,(H,11,13,17)(H2,18,19,20)/t5-,6-,7-,9+/m1/s1

> <INCHI_KEY>
BVZASCINAVSQNO-PULFBKJNSA-N

> <FORMULA>
C10H13N4O8P

> <MOLECULAR_WEIGHT>
348.206

> <EXACT_MASS>
348.047099924

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.786206707899858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5S)-3,4-dihydroxy-5-(2-oxo-3,7-dihydro-2H-purin-7-yl)oxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-2.3255610532991984

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.250422963135338

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2398318465082532

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2408719990571266

> <JCHEM_POLAR_SURFACE_AREA>
175.73000000000002

> <JCHEM_REFRACTIVITY>
73.75380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
[(2R)-2-(4-aminobutanamido)-3-{[(4-methoxyphenyl)methyl]sulfanyl}propanamido]acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$