160617
  -OEChem-02142017243D

 37 38  0     1  0  0  0  0  0999 V2000
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   -1.0287    3.3379    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6785    0.3489    0.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2303   -1.7056    0.6197 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9594    1.6630    1.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9013   -1.7434    0.9001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9168   -1.6332   -1.4348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166   -3.3850   -0.4489 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5263    1.9700   -1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0467   -0.1888   -0.8926 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -0.1758    0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8369   -2.5321    0.0884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554    1.4349   -0.7350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3099    2.0439   -0.1451 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6872    0.9767    0.5083 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6001    1.1093    1.0213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4348   -0.1024    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613   -0.0239   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -1.4804    0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909   -1.0454   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -2.4287   -0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    1.3085   -0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2837    1.7823    0.9489 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4431    1.8923   -1.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832    3.2511    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7383   -0.9097   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02957

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/KYOBSHFOBAOFBF-XVFCMESISA-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=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H13N2O11P/c13-5-1-3(9(16)17)12(10(18)11-5)8-7(15)6(14)4(23-8)2-22-24(19,20)21/h1,4,6-8,14-15H,2H2,(H,16,17)(H,11,13,18)(H2,19,20,21)/t4-,6-,7-,8-/m1/s1

> <INCHI_KEY>
KYOBSHFOBAOFBF-XVFCMESISA-N

> <FORMULA>
C10H13N2O11P

> <MOLECULAR_WEIGHT>
368.1908

> <EXACT_MASS>
368.02569578

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.92015867698805

> <JCHEM_AVERAGE_POLARIZABILITY>
29.646566664527832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylic acid

> <ALOGPS_LOGP>
-1.67

> <JCHEM_LOGP>
-2.911181674

> <ALOGPS_LOGS>
-1.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.695582206003677

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2062202275401055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.664557364731776

> <JCHEM_POLAR_SURFACE_AREA>
203.16

> <JCHEM_REFRACTIVITY>
70.7438

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
heptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$