71682
  -OEChem-01172017243D

 27 28  0     1  0  0  0  0  0999 V2000
    0.7596    0.2343   -1.0180 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2529   -2.5498    0.7771 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8966    0.6515   -0.3137 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6001   -1.1870    0.5160 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2730   -0.7363   -0.8226 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5203   -0.0530   -0.3724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3248   -1.6113    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963   -0.1435   -0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7586   -0.6669   -0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4483    1.2000    0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956    0.4062    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9249   -0.0278   -0.1399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6146    1.8390    0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8529    1.2251    0.4691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    1.4197    0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -1.2936   -1.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8267   -1.6434   -1.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5022    1.7039    0.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8785    1.4467   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8773    0.4498    1.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4730   -0.5990    0.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8891   -0.5059   -0.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5588    2.8132    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7610    1.7222    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316    1.3869   -0.9555 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8378    2.4367    0.3388 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0785    1.2178    0.6877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13341

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCNC1=NC(=O)C(O1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H12N2O2/c1-2-12-11-13-10(14)9(15-11)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,12,13,14)

> <INCHI_KEY>
RXOIEVSUURELPG-UHFFFAOYSA-N

> <FORMULA>
C11H12N2O2

> <MOLECULAR_WEIGHT>
204.229

> <EXACT_MASS>
204.089877634

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.1430020735275894e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
21.450181153214544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(ethylamino)-5-phenyl-4,5-dihydro-1,3-oxazol-4-one

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.4344450856666668

> <ALOGPS_LOGS>
-2.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.354269347887715

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.325907382468547

> <JCHEM_PKA_STRONGEST_BASIC>
-0.791752594592243

> <JCHEM_POLAR_SURFACE_AREA>
50.69

> <JCHEM_REFRACTIVITY>
55.225500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cefodizime sodium

> <JCHEM_VEBER_RULE>
0

$$$$