9552071
  -OEChem-05112113403D

 47 46  0     1  0  0  0  0  0999 V2000
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    1.4276   -0.6859    1.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5149    1.7792    0.4630 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5445    1.7538   -0.5051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0125   -2.4806    0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.6079    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2817   -1.6222   -0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0120   -3.4020    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0481   -3.3826   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6509    0.1261   -0.8785 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6295    0.1193    0.8999 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8649    1.0416   -2.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8232    1.0587    2.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4884    0.9200    0.4105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    0.8864   -0.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4701    0.7020    1.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.6341   -1.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -2.2729    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1501   -2.2947   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2687   -1.0987   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0300   -2.8318    2.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220   -4.0123    1.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9677   -3.9776   -1.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7977   -4.0801   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4704   -1.1964    1.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5095   -0.5333    0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0965   -0.1716    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1273   -0.2409   -1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  5  1  0  0  0  0
  1 46  1  0  0  0  0
  2  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11179

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@@H](NCC(C)(C)CN[C@H](C)C(\C)=N\O)C(\C)=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C13H28N4O2/c1-9(11(3)16-18)14-7-13(5,6)8-15-10(2)12(4)17-19/h9-10,14-15,18-19H,7-8H2,1-6H3/b16-11+,17-12+/t9-,10-/m1/s1

> <INCHI_KEY>
BPNZYADGDZPRTK-UDUYQYQQSA-N

> <FORMULA>
C13H28N4O2

> <MOLECULAR_WEIGHT>
272.393

> <EXACT_MASS>
272.221226158

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.3589785653903634

> <JCHEM_AVERAGE_POLARIZABILITY>
31.257156416149115

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N-[(3R)-3-[(3-{[(2R,3E)-3-(hydroxyimino)butan-2-yl]amino}-2,2-dimethylpropyl)amino]butan-2-ylidene]hydroxylamine

> <ALOGPS_LOGP>
0.59

> <JCHEM_LOGP>
0.9303498999280599

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.365335430758766

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.67806719735556

> <JCHEM_PKA_STRONGEST_BASIC>
8.483387834256641

> <JCHEM_POLAR_SURFACE_AREA>
89.24000000000001

> <JCHEM_REFRACTIVITY>
76.9451

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
exametazime

> <JCHEM_VEBER_RULE>
0

$$$$