447253
  -OEChem-12161918533D

 51 52  0     1  0  0  0  0  0999 V2000
    3.6659   -1.1369    1.4476 P   0  0  1  0  0  0  0  0  0  0  0  0
    3.4977    0.8448   -0.7209 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0708   -2.6103    0.7501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1211   -3.8843   -1.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5139   -1.7202   -2.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5066   -2.0782    0.8238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    0.3215    0.8050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4704   -1.4054   -1.2002 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2393   -0.9449    2.9964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0642   -1.6459    1.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7422    2.2743   -0.6676 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0607    1.2362   -0.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889   -0.1229   -1.7490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0707    4.2998   -1.6806 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0554    5.1613   -0.0803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6787   -1.0057    0.1981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6834    0.3369    0.2388 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8945    2.1218    1.7144 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2164   -2.6128   -1.2385 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9342   -1.6437   -1.4091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2847   -2.7637    0.2751 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8859   -2.0881   -0.3117 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1460   -1.7030    0.9475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543   -0.2149    1.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9755   -0.7234   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184    0.8096    1.7403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1743    1.0727    1.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3529    2.2949   -0.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    3.7331   -0.3875 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6465    3.7976   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1429   -2.2770   -1.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5820   -0.6175   -1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6258   -3.7640    0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5475   -2.8902   -0.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915   -0.7131    0.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8951   -1.6372    2.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6301   -4.4805   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927   -1.1381   -2.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1593   -0.4291    1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4124    1.4353    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8681   -0.5101    3.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8237    2.3380    1.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265    2.7116    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8442    1.7112   -1.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1725    1.8266    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4173    4.3415    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8777    3.3534    0.8753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2222    3.2878   -0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4603    1.8423   -0.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    5.2112   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    5.1697    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 20  1  0  0  0  0
  5 38  1  0  0  0  0
  6 23  1  0  0  0  0
  8 25  2  0  0  0  0
  9 41  1  0  0  0  0
 11 28  1  0  0  0  0
 12 49  1  0  0  0  0
 14 29  1  0  0  0  0
 14 50  1  0  0  0  0
 15 30  1  0  0  0  0
 15 51  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 25  1  0  0  0  0
 17 27  2  0  0  0  0
 18 27  1  0  0  0  0
 18 42  1  0  0  0  0
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 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
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 20 22  1  0  0  0  0
 20 32  1  0  0  0  0
 21 23  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02484

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N3O13P2/c13-8-1-2-15(12(20)14-8)11-10(19)9(18)7(27-11)5-26-30(23,24)28-29(21,22)25-4-6(17)3-16/h1-2,6-7,9-11,16-19H,3-5H2,(H,21,22)(H,23,24)(H2,13,14,20)/t6-,7+,9+,10+,11+/m0/s1

> <INCHI_KEY>
HHPOUCCVONEPRK-CNYIRLTGSA-N

> <FORMULA>
C12H21N3O13P2

> <MOLECULAR_WEIGHT>
477.255

> <EXACT_MASS>
477.054960797

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9979196005638844

> <JCHEM_AVERAGE_POLARIZABILITY>
39.5910878043764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}({[(2S)-2,3-dihydroxypropoxy](hydroxy)phosphoryl}oxy)phosphinic acid

> <ALOGPS_LOGP>
-1.57

> <JCHEM_LOGP>
-4.459010932452242

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.201233431633537

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8199777751397292

> <JCHEM_PKA_STRONGEST_BASIC>
4.3382208033153296

> <JCHEM_POLAR_SURFACE_AREA>
251.12999999999997

> <JCHEM_REFRACTIVITY>
93.02769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cysteine hcl

> <JCHEM_VEBER_RULE>
0

$$$$