Mrv1909 01292017372D          

  4  3  0  0  0  0            999 V2000
    0.0000   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  3  1  2  0  0  0  0
  2  1  1  0  0  0  0
M  ISO  1   1  13
M  END
> <DATABASE_ID>
DB09510

> <DATABASE_NAME>
drugbank

> <SMILES>
N[13C](N)=O

> <INCHI_IDENTIFIER>
InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)/i1+1

> <INCHI_KEY>
XSQUKJJJFZCRTK-OUBTZVSYSA-N

> <FORMULA>
CH4N2O

> <MOLECULAR_WEIGHT>
61.048

> <EXACT_MASS>
61.035717592

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0042603822156397275

> <JCHEM_AVERAGE_POLARIZABILITY>
5.103029304550047

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(13C)urea

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-1.3638338616666665

> <ALOGPS_LOGS>
0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.731965106806728

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3686972237578967

> <JCHEM_POLAR_SURFACE_AREA>
69.11

> <JCHEM_REFRACTIVITY>
13.1426

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.12e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fidaxomicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB09510

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Urea C-13

> <SYNONYMS>
(13C)urea; 13C-urea; Carbon 13 urea; Carbon-13 urea; Urea (13C); Urea 13 C; Urea C 13; Urea-13C; Urea, C-13

> <PRODUCTS>
Helicobacter Test Infai; Helicobacter Test Infai for Children Of The Age 3-11; IDkit HP ONE; Pranactin-Citric; Pylobactell

> <INTERNATIONAL_BRANDS>
Helicosol

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