750
  -OEChem-11291912003D

 10  9  0     0  0  0  0  0  0999 V2000
   -1.6487    0.6571   -0.0104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4837   -1.2934   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9006   -0.0812   -0.0090 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    0.7867    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.0691    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7326    1.4215   -0.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    1.4088    0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8743   -0.6844   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8887   -0.6969    0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4447    0.0839   -0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00145

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

> <INCHI_KEY>
DHMQDGOQFOQNFH-UHFFFAOYSA-N

> <FORMULA>
C2H5NO2

> <MOLECULAR_WEIGHT>
75.0666

> <EXACT_MASS>
75.032028409

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.647019971293048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoacetic acid

> <ALOGPS_LOGP>
-3.34

> <JCHEM_LOGP>
-3.409459573132419

> <ALOGPS_LOGS>
0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.3074568824727444

> <JCHEM_PKA_STRONGEST_BASIC>
9.240341660583645

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
16.0034

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
palladium(2+) (4S,5S,14R,15R)-10-acetyl-4-(2-carboxyethyl)-15-ethyl-2-(2-methoxy-2-oxoethyl)-5,9,14,19-tetramethyl-20-[(2-sulfoethyl)carbamoyl]-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1,3(24),6,8,10,12,16(22),17,19-nonaene-21,23-diide

> <JCHEM_VEBER_RULE>
0

$$$$