66714983
  -OEChem-01192123533D

 45 48  0     1  0  0  0  0  0999 V2000
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   -3.7371   -0.5869   -0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0111   -1.0059    0.4430 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.2014   -1.3288 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    1.5455   -1.0879 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5649    1.6167    0.9574 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7473   -1.8850   -0.3912 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6518   -1.4701    0.7320 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3007   -2.9172    0.5470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2987   -1.5417   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0680    0.4324    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0978   -0.2134   -0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6612   -2.5492   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4539    0.1077   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0174   -2.2283   -0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4605    0.8853   -0.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137   -0.8998   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0722    0.7909   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4624    1.4087    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5649    0.9270    0.0706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3055    1.1167   -1.0961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2119    0.8631    1.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6931    1.2427   -1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5995    0.9889    1.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3400    1.1788    0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1806   -1.8834   -1.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2067   -0.9983    1.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0581   -3.5905    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -3.3693    1.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249   -1.2356    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    0.9900    1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    0.6930   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6403    0.5813   -0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5642    1.4706    1.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 16  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB16446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NN=C(CN[C@@H]2C[C@H]2C2=CC=C(OCC3=CC=CC=C3)C=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20N4O2/c20-19-23-22-18(25-19)11-21-17-10-16(17)14-6-8-15(9-7-14)24-12-13-4-2-1-3-5-13/h1-9,16-17,21H,10-12H2,(H2,20,23)/t16-,17+/m0/s1

> <INCHI_KEY>
XBBRLCXCBCZIOI-DLBZAZTESA-N

> <FORMULA>
C19H20N4O2

> <MOLECULAR_WEIGHT>
336.395

> <EXACT_MASS>
336.1586259

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5478471357782964

> <JCHEM_AVERAGE_POLARIZABILITY>
37.51944579055826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-({[(1R,2S)-2-[4-(benzyloxy)phenyl]cyclopropyl]amino}methyl)-1,3,4-oxadiazol-2-amine

> <JCHEM_LOGP>
1.972668060333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.559176485828957

> <JCHEM_PKA_STRONGEST_BASIC>
7.08342248994616

> <JCHEM_POLAR_SURFACE_AREA>
86.2

> <JCHEM_REFRACTIVITY>
96.58590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

$$$$