76967524
  -OEChem-11182217483D

 51 54  0     1  0  0  0  0  0999 V2000
   -2.6969    2.0188   -0.9745 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.9801    1.3879    0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6426    3.9850    1.3813 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6687    1.9419   -1.5884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5770    2.6950   -0.0215 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4727    0.4273   -0.7746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0957    2.3015   -0.2102 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6516    2.4761   -2.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464   -0.5583    1.3297 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766   -0.2013    0.1811 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8188   -2.2686    0.0271 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0680   -4.0170   -1.3098 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0795   -4.3902    0.3376 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0891    3.4094    0.2002 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7394    2.7836    0.5558 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9300    2.2213   -0.2180 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3819    1.1259    0.6836 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2819    2.8689   -0.5695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6733   -0.1288    0.5260 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0771    0.2284    1.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6400   -0.7291   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952   -0.9936    0.5523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2803    1.7398    1.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4649   -1.6242    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7409   -1.9526   -1.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9261   -2.7476   -0.7992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4380   -2.2187    1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2994   -2.4112   -0.3259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888   -3.5930    1.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0669   -3.7768   -0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0180    4.1932   -0.5601 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    3.2183    1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079    2.3556   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8258    1.2088    1.6834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956    2.1091   -1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2649    3.8573   -1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    4.7248    1.6415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9928    2.6979   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9245    0.3148    1.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2481   -0.2019    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8365   -0.1800    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7990   -0.1071   -0.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979    1.9733    1.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5835    2.2129    1.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0151   -2.3660   -1.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7665   -1.6372    1.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1042   -1.9873   -0.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -4.1047    1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6875   -4.4342   -0.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921   -4.4170   -1.9522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8613   -4.5952   -1.0543 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 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 23  1  0  0  0  0
  9 22  2  0  0  0  0
 10 17  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 22  1  0  0  0  0
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 12 51  1  0  0  0  0
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 14 31  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
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 18 35  1  0  0  0  0
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 19 24  1  0  0  0  0
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 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
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 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 27 29  1  0  0  0  0
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 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17139

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO[P@]2(=O)OCC[C@H](O2)C2=CC=NC=C2)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N4O8P/c18-13-3-7-21(17(24)20-13)16-15(23)14(22)12(28-16)9-27-30(25)26-8-4-11(29-30)10-1-5-19-6-2-10/h1-3,5-7,11-12,14-16,22-23H,4,8-9H2,(H2,18,20,24)/t11-,12+,14+,15-,16+,30-/m0/s1

> <INCHI_KEY>
HOAHIHGOMCBTFW-XCJSNOFESA-N

> <FORMULA>
C17H21N4O8P

> <MOLECULAR_WEIGHT>
440.349

> <EXACT_MASS>
440.10970065

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.010471679604638965

> <JCHEM_AVERAGE_POLARIZABILITY>
39.787272446904396

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-({[(2S,4S)-2-oxo-4-(pyridin-4-yl)-1,3,2lambda5-dioxaphosphinan-2-yl]oxy}methyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.05

> <JCHEM_LOGP>
-1.7101593143333331

> <ALOGPS_LOGS>
-1.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.026855285876183

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.556481289642432

> <JCHEM_PKA_STRONGEST_BASIC>
5.027451548442869

> <JCHEM_POLAR_SURFACE_AREA>
166.03

> <JCHEM_REFRACTIVITY>
99.4046

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodophenylalanine i-131

> <JCHEM_VEBER_RULE>
0

$$$$