24988881
  -OEChem-10051722573D

 45 48  0     0  0  0  0  0  0999 V2000
    4.7027    3.4940    0.1399 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1146   -1.4443   -0.3726 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8511    0.6111   -0.7095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -1.5534   -1.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1367    1.5578   -1.2034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1057    2.3935   -0.6207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5592   -1.5114    0.6539 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1466   -1.8586   -1.0423 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2502   -0.6137   -0.4662 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5544    0.1225    1.5591 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173   -0.0514    0.2723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8504    0.3987    1.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -0.3040    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.3919   -0.8195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0081    0.4489    0.8472 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742   -2.3209   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0995   -0.5252    1.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7352   -1.4233    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7761   -0.8403    0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876    0.7157   -0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8645   -0.9473    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7547    1.9265   -0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   -0.4229   -0.5426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2269   -0.4815    0.3817 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1191    1.9989    0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3490   -0.3509   -0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9162    0.8601    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5715    0.0622   -0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8839    1.4510   -0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368   -0.7952    0.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -1.9752   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9477   -0.9192   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4189    1.0559    0.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660    1.1545    1.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1292   -3.0689   -0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1534   -2.8768    0.7161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768   -1.0509    2.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3289    0.0387    2.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7645   -0.4158    1.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5662   -1.3728   -0.8610 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5784    2.9338    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784    0.9157    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2391   -0.1925    0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7069   -0.6522   -1.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3321    2.4699   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  4 21  1  0  0  0  0
  5 29  1  0  0  0  0
  5 45  1  0  0  0  0
  6 29  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 18  2  0  0  0  0
  9 11  1  0  0  0  0
  9 24  2  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
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 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 27 42  1  0  0  0  0
 28 29  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13024

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CN1N=NC(=N1)C1=CC(=NO1)N1CCC(CC1)OC1=C(Br)C=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H16BrFN6O4/c18-12-2-1-10(19)7-13(12)28-11-3-5-24(6-4-11)15-8-14(29-22-15)17-20-23-25(21-17)9-16(26)27/h1-2,7-8,11H,3-6,9H2,(H,26,27)

> <INCHI_KEY>
UJEAABFSXKCSGI-UHFFFAOYSA-N

> <FORMULA>
C17H16BrFN6O4

> <MOLECULAR_WEIGHT>
467.255

> <EXACT_MASS>
466.040044

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
40.914968012079285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-{3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl}-2H-1,2,3,4-tetrazol-2-yl)acetic acid

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
3.433169436666666

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4729492992998003

> <JCHEM_PKA_STRONGEST_BASIC>
0.07988733500445389

> <JCHEM_POLAR_SURFACE_AREA>
119.40000000000002

> <JCHEM_REFRACTIVITY>
126.6058

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5-{3-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,2-oxazol-5-yl}-1,2,3,4-tetrazol-2-yl)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$