Mrv1652309042000002D          

  4  3  0  0  0  0            999 V2000
    1.3334   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.6187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6187    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003580

> <DATABASE_NAME>
chemdb

> <SMILES>
NC(N)=O

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

> <INCHI_KEY>
XSQUKJJJFZCRTK-UHFFFAOYSA-N

> <FORMULA>
CH4N2O

> <MOLECULAR_WEIGHT>
60.0553

> <EXACT_MASS>
60.03236276

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.102881409078858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
urea

> <ALOGPS_LOGP>
-1.78

> <JCHEM_LOGP>
-1.3638338616666665

> <ALOGPS_LOGS>
0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.731965106806726

> <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>
urea

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4620

> <NAME>
Urea

> <CAS>
57-13-6

> <SYNONYMS>
1-Chloroacetyl-1,3-dicyclohexyl-urea; Alphadrate; Amines, hydrogenated tallow alkyl, reaction products with tetrakis(hydroxymethyl)phosphonium chloride and urea; ARF; B-I-k; beta-I-k; Bromisovalum; Bubber shet; Calmurid; Calmurid HC; Carbaderm; Carbamide; Carbamide resin; Carbonyl diamide; Carbonyl diamine; Carbonyldiamide; Carbonyldiamine; Carmol; Helicosol; Hyanit; Isourea; Keratinamin; Keratinamin kowa; Mocovina; Octadecanoic acid, reaction products with 2-[(2-aminoethyl)amino]ethanol and urea; Onychomal; Panafil; Phosphonium, tetrakis(hydroxymethyl)-, chloride (1:1), reaction products with 1-tetradecanamine and urea; Phosphorium, tetrakis(hydroxymethyl)-, sulfate (2:1) (salt), polymer with urea; Pranactin-Citric; PYtest; URE; Urea, monohydrochloride; Ureaphil; Ureophil

> <TYPES>
Organic Compound; Amine; Food Toxin; Metabolite; Household Toxin; Animal Toxin; Natural Compound

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