445182
  -OEChem-01032016503D

 46 47  0     1  0  0  0  0  0999 V2000
   -2.0627    2.4053    0.9174 P   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2169    1.2031   -0.6852 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    0.0895    0.9761 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9343    1.2914   -0.5622 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5132    1.9563    1.0358 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276   -3.7104   -0.0286 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359    1.2942   -0.0448 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    3.5258   -0.1557 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    3.7293   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -5.0526    0.1278 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7655    2.5884    2.2313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2577    2.4522   -1.7102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167   -0.0825   -1.6594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3313    1.1602    0.3182 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1834   -2.0620    0.1443 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6311   -4.3658    0.0497 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5729    1.0833   -0.9317 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6666    1.3388    0.2644 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3438   -0.3808   -1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1035   -0.9626    0.1555 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2567    1.7518   -0.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1758   -1.7889    0.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385   -3.3946    0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1372   -2.7206    0.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2717    2.5683   -0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7360   -4.1493    0.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -2.4046    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7249    2.6367    0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    1.7140   -1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    2.0534    0.9956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858   -0.8692   -1.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584   -0.4962   -1.8647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0539   -1.2781    0.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2324    1.0128   -0.7762 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000    2.6953   -0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4751   -0.7565    0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9353   -5.3331   -0.0175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1047   -2.6765   -0.6090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716   -1.3424    0.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -2.9595    1.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    3.6595    0.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9283    1.9720    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3336    2.3600   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7872    4.5882    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0976    2.6600   -2.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9283   -0.4049   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 11  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  4 17  1  0  0  0  0
  4 25  1  0  0  0  0
  5 21  1  0  0  0  0
  6 23  2  0  0  0  0
  8 25  2  0  0  0  0
  9 44  1  0  0  0  0
 10 26  2  0  0  0  0
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 13 46  1  0  0  0  0
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 16 23  1  0  0  0  0
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 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
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 25 28  1  0  0  0  0
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 27 39  1  0  0  0  0
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 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02549

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N1C(=O)N(C=C(C)C1=O)[C@H]1C[C@H](OC(C)=O)[C@@H](COP(O)(=O)OP(O)(O)=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10+/m0/s1

> <INCHI_KEY>
UWSIAAWKEICIJY-IVZWLZJFSA-N

> <FORMULA>
C12H18N2O12P2

> <MOLECULAR_WEIGHT>
444.225

> <EXACT_MASS>
444.033497074

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.431474488113458

> <JCHEM_AVERAGE_POLARIZABILITY>
36.20122620115173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-1.223292689333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.2104032698561817

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7717466279696292

> <JCHEM_PKA_STRONGEST_BASIC>
-4.195686506228634

> <JCHEM_POLAR_SURFACE_AREA>
198.23

> <JCHEM_REFRACTIVITY>
86.30930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-({4-[(2E)-N-({2-amino-4-oxo-1H-pyrido[3,2-d]pyrimidin-6-yl}methyl)-3-{5-carbamoyl-3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]imidazol-4-yl}prop-2-enamido]phenyl}formamido)pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$