Mrv0541 07251214182D          
 
 10  9  0  0  0  0            999 V2000
   10.7010  -10.8180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820  -10.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7009  -11.6662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9896  -12.0768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278  -12.0860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9820   -9.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6800   -9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3936   -9.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6802   -8.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0958   -9.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001703

> <DATABASE_NAME>
M2MDB

> <SMILES>
NC(=O)N\C=C/C(=O)OO

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2O4/c5-4(8)6-2-1-3(7)10-9/h1-2,9H,(H3,5,6,8)/b2-1-

> <INCHI_KEY>
AJFKXWQDHFYKFK-UPHRSURJSA-N

> <FORMULA>
C4H6N2O4

> <MOLECULAR_WEIGHT>
146.1014

> <EXACT_MASS>
146.03275669

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
12.115411851597033

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-3-(carbamoylamino)prop-2-eneperoxoic acid

> <ALOGPS_LOGP>
-1.17

> <JCHEM_LOGP>
-1.0569754236666666

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.215812393331994

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.387102682869383

> <JCHEM_PKA_STRONGEST_BASIC>
-6.1286812160562745

> <JCHEM_POLAR_SURFACE_AREA>
101.65000000000002

> <JCHEM_REFRACTIVITY>
30.6841

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ureidoacrylate peracid

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21299

> <GENERIC_NAME>
Ureidoacrylate peracid

$$$$