Mrv1652304032018472D          

 16 16  0  0  0  0            999 V2000
    0.5974    1.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494    1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0099    2.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9031    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4755    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8169    2.1685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6176   -1.5395    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
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
 11  3  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  4  0  0  0
 12  8  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 16  9  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0062256

> <DATABASE_NAME>
bmdb

> <SMILES>
OC(=N)CC(N=C(O)C1CCCN1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15N3O4/c10-7(13)4-6(9(15)16)12-8(14)5-2-1-3-11-5/h5-6,11H,1-4H2,(H2,10,13)(H,12,14)(H,15,16)

> <INCHI_KEY>
JQOHKCDMINQZRV-UHFFFAOYSA-N

> <FORMULA>
C9H15N3O4

> <MOLECULAR_WEIGHT>
229.2331

> <EXACT_MASS>
229.106255983

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
22.1728282715506

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

> <ALOGPS_LOGP>
-1.37

> <JCHEM_LOGP>
-5.808824674353477

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.16890237957295

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.553428681153382

> <JCHEM_PKA_STRONGEST_BASIC>
12.93119321673226

> <JCHEM_POLAR_SURFACE_AREA>
126.00000000000001

> <JCHEM_REFRACTIVITY>
64.67760000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[hydroxy(pyrrolidin-2-yl)methylidene]amino}-3-(C-hydroxycarbonimidoyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0062256

> <GENERIC_NAME>
Prolyl-Asparagine

$$$$