161647
  -OEChem-11151916393D

 35 36  0     1  0  0  0  0  0999 V2000
   -4.3097   -1.1113   -0.3618 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    0.8199    1.4652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0901    3.4012    0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7255    2.6149   -1.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3679    0.1167    0.1145 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4639    1.8793   -0.1425 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2977   -1.5036    0.6318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3343   -2.0958    0.9208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707   -1.8987   -1.4170 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6163   -2.6920   -0.4230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6562   -0.7097   -0.8885 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8431    0.2108    0.2538 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4483   -2.0898    0.1066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165    2.0765   -0.1771 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1010    1.6130   -0.7618 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3937    1.1286    1.0011 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8930    1.2612    0.4856 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0794   -0.1780    0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1688    0.5293   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4446   -1.1472    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1089   -0.3959   -0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7683   -1.8294   -0.2158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0360    2.0843   -0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0638    0.7346   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    1.6106    1.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931    2.1360    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1493   -0.8433    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465   -0.6884   -0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386    3.4002    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5933    2.2735   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1305   -0.1333   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1784   -3.0672    0.1727 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    1.9743   -0.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9063   -2.8923    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7512   -2.6465   -1.9250 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  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 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 33  1  0  0  0  0
  7 20  2  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 22  2  0  0  0  0
 12 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 20  1  0  0  0  0
 13 22  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02890

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C(=O)NC(=O)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N2O10P/c12-4-1-5(13)11(9(16)10-4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,13-15H,2H2,(H,10,12,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1

> <INCHI_KEY>
UDOBICLZEKUKCV-YXZULKJRSA-N

> <FORMULA>
C9H13N2O10P

> <MOLECULAR_WEIGHT>
340.1807

> <EXACT_MASS>
340.030781158

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.26831967050632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methoxy}phosphonic acid

> <JCHEM_LOGP>
-2.4028266056666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.047829559257636

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2254945135429058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6646001670263355

> <JCHEM_POLAR_SURFACE_AREA>
186.09

> <JCHEM_REFRACTIVITY>
74.717

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$