6267
  -OEChem-09271914493D

 17 16  0     1  0  0  0  0  0999 V2000
    0.6999   -1.5909    0.8956 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0189   -0.9167   -0.8203 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1454   -0.6098   -1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7805    1.6834    0.0854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1032    0.1565    1.1081 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    0.7436    0.3906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5174    1.0666   -0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -0.6457    0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    0.1130   -0.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822    0.8127    1.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8691    2.0889   -0.2945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2732    0.9867   -1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356    1.6193   -0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6135    1.4403    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    0.7905    1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8660   -0.4370    1.4170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0341   -2.4882    0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00174

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DCXYFEDJOCDNAF-REOHCLBHSA-N/SDF?record_type=3d

> <SMILES>
N[C@@H](CC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1

> <INCHI_KEY>
DCXYFEDJOCDNAF-REOHCLBHSA-N

> <FORMULA>
C4H8N2O3

> <MOLECULAR_WEIGHT>
132.1179

> <EXACT_MASS>
132.053492132

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
11.677080187792834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-carbamoylpropanoic acid

> <ALOGPS_LOGP>
-3.36

> <JCHEM_LOGP>
-4.287830841089268

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.09048069675879

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9985390993927763

> <JCHEM_PKA_STRONGEST_BASIC>
8.433487205020553

> <JCHEM_POLAR_SURFACE_AREA>
106.41

> <JCHEM_REFRACTIVITY>
28.354899999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

$$$$