Mrv1909 02142022242D          

 24 25  0  0  0  0            999 V2000
   -0.8391   -0.4830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1713    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5849   -1.2679    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4956   -0.4842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2401   -1.2686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7245   -1.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.9348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6234   -0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371   -0.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215   -0.5232    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6351   -1.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923    0.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9688   -1.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2806   -0.2298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    0.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8933   -0.7825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2376    0.8311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.5281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8503    0.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210   -1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351    0.5329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8401    1.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    0.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0124    1.9364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  3  7  1  6  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 10 12  2  0  0  0  0
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 19 17  1  0  0  0  0
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  4 14  1  1  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
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 24 22  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02957

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB02957

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02436

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Orotidylic acid

> <SYNONYMS>
5-(Dihydrogen phosphate)orotidine; 6-carboxy-5'-uridylic acid; orotidine 5'-(dihydrogen phosphate); Orotidine 5'-monophosphate; Orotidine 5'-phosphate

$$$$