70691449
  -OEChem-10051722313D

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   -4.1447   -1.5898   -0.0137 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2303    1.4306   -0.9679 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5041   -0.5567   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8647   -1.1923    0.0724 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5761   -0.4397   -0.4406 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9483    0.0975   -0.8408 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3914    0.8816    0.3490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2562    0.7234    1.3463 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7356   -0.6974    1.0719 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6054    0.7849   -0.4499 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0611    1.5599    0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1141    0.5179   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    0.9007   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8273   -0.3188   -0.2319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2854    1.4432   -1.1930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4672    0.5654   -0.8014 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1862   -0.8353   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5618   -2.4882    0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    1.3378    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -3.5684   -0.3767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794    1.6797    1.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0234   -4.9287    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4454    2.4701    2.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -1.3003   -1.0262 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0671    0.4896   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8333    1.8567    0.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.9253    2.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4672   -1.4792    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -0.9250    1.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    1.4031   -1.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3527    2.5876    0.5892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2671    1.5948    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4600    2.3292   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293    0.3881   -1.7286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4083   -2.7841    1.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -2.3890    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7010    2.2641   -0.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2397    0.7543    0.4361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1949   -3.6553   -1.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790   -3.2792   -1.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2391    0.7690    1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6916    2.2817    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -4.8865    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06471

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12O[C@@]1([H])[C@@]1([H])C[C@]2([H])C[C@@H]1C1=NC2=C(N1)N(CCC)C(=O)C(CCC)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H25N3O3/c1-3-5-10-14(23)13-18(22(6-4-2)19(10)24)21-17(20-13)12-8-9-7-11(12)16-15(9)25-16/h9-12,15-16H,3-8H2,1-2H3,(H,20,21)/t9-,10?,11+,12+,15-,16+/m1/s1

> <INCHI_KEY>
NJYNSYQBNSDGIQ-RDDCQWBRSA-N

> <FORMULA>
C19H25N3O3

> <MOLECULAR_WEIGHT>
343.427

> <EXACT_MASS>
343.189591677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
38.13736890055907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.1.0^{2,4}]octan-6-yl]-4,6-dipropyl-3H,4H,5H,6H,7H-imidazo[4,5-b]pyridine-5,7-dione

> <ALOGPS_LOGP>
1.98

> <JCHEM_LOGP>
2.1746686719999997

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.434839991066271

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.7905500993372065

> <JCHEM_PKA_STRONGEST_BASIC>
2.5825970942057244

> <JCHEM_POLAR_SURFACE_AREA>
78.59

> <JCHEM_REFRACTIVITY>
90.72909999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(1S,2R,4S,5S,6S)-3-oxatricyclo[3.2.1.0^{2,4}]octan-6-yl]-4,6-dipropyl-3H,6H-imidazo[4,5-b]pyridine-5,7-dione

> <JCHEM_VEBER_RULE>
0

$$$$