11676971
  -OEChem-11182217503D

 66 69  0     0  0  0  0  0  0999 V2000
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    8.3436    0.8290   -0.5001 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4858    0.6904   -0.0702 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0614   -0.7230   -0.3197 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2862   -1.4093    1.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3586   -1.2809   -1.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1475   -2.4392    0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3226    0.9320   -1.5892 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8409    0.8994   -0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9188   -0.5289   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8732   -2.8898    1.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3537   -1.2388   -1.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9430   -2.7614   -1.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5205    0.6692    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4196   -3.4905   -0.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5173   -0.8384   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB17140

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CC(=O)N1CCC(CC1)C1=CC=C(NC(=O)C2=NC(=CN2)C#N)C(=C1)C1=CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C26H32N6O2/c1-31(2)17-24(33)32-12-10-18(11-13-32)20-8-9-23(22(14-20)19-6-4-3-5-7-19)30-26(34)25-28-16-21(15-27)29-25/h6,8-9,14,16,18H,3-5,7,10-13,17H2,1-2H3,(H,28,29)(H,30,34)

> <INCHI_KEY>
GUBJNPWVIUFSTR-UHFFFAOYSA-N

> <FORMULA>
C26H32N6O2

> <MOLECULAR_WEIGHT>
460.582

> <EXACT_MASS>
460.258674294

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5879963959999184

> <JCHEM_AVERAGE_POLARIZABILITY>
52.90025682994696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-cyano-N-[2-(cyclohex-1-en-1-yl)-4-{1-[2-(dimethylamino)acetyl]piperidin-4-yl}phenyl]-1H-imidazole-2-carboxamide

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
2.2731457084227937

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.129756664811733

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.166810510712055

> <JCHEM_PKA_STRONGEST_BASIC>
7.771025285348631

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
134.8306

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-iodophenylalanine i-131

> <JCHEM_VEBER_RULE>
0

$$$$