25271555
  -OEChem-10051721183D

 40 42  0     0  0  0  0  0  0999 V2000
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    1.0789   -4.0466    0.0703 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -3.9176   -2.1542 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9889    1.5229    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6622    0.5764   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3688    1.3288    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0028    1.2149   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0142   -0.7254    1.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6998    1.8032   -0.9536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329    2.6030   -0.5193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3281    0.6731    1.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1150    0.4183   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -1.9995    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9903    1.6218   -1.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3750    3.1945   -0.2888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6185    0.4916    0.5897 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3570    1.0097    0.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9496    0.9659   -0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4870    2.3979   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -3.1164    1.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4319   -3.4567   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5651    2.4730    0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08315

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC=C(O1)C(=O)N(CC1=CC=CC=C1)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17N3O2/c19-18-20-11-16(23-18)17(22)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H2,19,20)

> <INCHI_KEY>
KIJXWOGFYAWTNC-UHFFFAOYSA-N

> <FORMULA>
C18H17N3O2

> <MOLECULAR_WEIGHT>
307.3465

> <EXACT_MASS>
307.132076803

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.4186839234372747e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
31.532796960070755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-amino-N,N-dibenzyl-1,3-oxazole-5-carboxamide

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.437401035666668

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.597884743808079

> <JCHEM_PKA_STRONGEST_BASIC>
1.223015794923396

> <JCHEM_POLAR_SURFACE_AREA>
72.36

> <JCHEM_REFRACTIVITY>
88.91560000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$