1547484
  -OEChem-01072116143D

 56 59  0     0  0  0  0  0  0999 V2000
   -1.4225    0.4419   -0.0150 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    1.6949    0.1163 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2433   -0.2971    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    1.8730    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423   -0.0928    0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    0.2636   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4345   -0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3990    2.2291   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8653    0.7541    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635   -1.5588    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    1.5316    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2025    1.7873    1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5300   -2.3616    1.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6008    0.4645   -0.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3915   -2.0420   -0.9589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235    2.5641    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7329   -3.7056    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7218    1.2412   -1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5945   -3.3860   -1.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798    0.8653   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0829    2.2910   -0.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2654   -4.2177   -0.3756 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6986    0.1799   -0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8191   -0.1669    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7033   -0.1061   -1.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739   -0.8159    1.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8581   -0.7553   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9933   -1.1102    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2670   -1.3620    0.2063 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2638    2.0619    1.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0841    2.4637   -0.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5142   -0.0603    1.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -0.3124    0.2421 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0233    0.0826   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789    2.3955   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0897    3.4905   -0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985    3.2914   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3517    2.1718   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7914    1.6306    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6298    2.0033    2.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.9715    2.0918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3439   -0.3243   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8913   -1.4178   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6065    3.3796    1.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560   -4.3530    1.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3106    1.0327   -2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2365   -3.7836   -2.2175 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3 29  1  0  0  0  0
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 28 56  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00568

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(\C=C\C1=CC=CC=C1)N1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H28N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-17,26H,18-22H2/b13-10+

> <INCHI_KEY>
DERZBLKQOCDDDZ-JLHYYAGUSA-N

> <FORMULA>
C26H28N2

> <MOLECULAR_WEIGHT>
368.524

> <EXACT_MASS>
368.22524891

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9174360805363533

> <JCHEM_AVERAGE_POLARIZABILITY>
43.96995597712953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(diphenylmethyl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine

> <JCHEM_LOGP>
5.88039114

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.098897818532523

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
119.86480000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
1

$$$$