25271554
  -OEChem-10051721183D

 22 23  0     0  0  0  0  0  0999 V2000
    3.2315   -2.5382    1.1820 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -0.6665   -0.3139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    2.4845    0.8626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7242   -0.1389    0.0869 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1156   -2.2769   -0.8337 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718    0.7684    0.0505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3211    1.3391    0.3929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6018    0.5933    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042   -0.4036    0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    1.3937   -0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.9502    0.3420 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    0.8473   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9155    0.9096    0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529   -0.3248   -0.6073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8712   -1.0367   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7765   -0.8873    1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4536    2.3065   -1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3214    1.8241    0.8501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6495    1.3341   -1.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4221   -0.7376   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0572   -2.6486   -0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3673   -2.8871   -1.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08314

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H7BrN2O2/c11-7-3-1-2-6(4-7)9(14)8-5-13-10(12)15-8/h1-5H,(H2,12,13)

> <INCHI_KEY>
YDCMMVTWXORJGO-UHFFFAOYSA-N

> <FORMULA>
C10H7BrN2O2

> <MOLECULAR_WEIGHT>
267.079

> <EXACT_MASS>
265.969090125

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8145129579640646e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
22.099552478841012

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(3-bromobenzoyl)-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
2.05

> <JCHEM_LOGP>
1.9185680379999996

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.582294688991317

> <JCHEM_PKA_STRONGEST_BASIC>
1.3172680542379798

> <JCHEM_POLAR_SURFACE_AREA>
69.12

> <JCHEM_REFRACTIVITY>
59.0169

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$