10201696
  -OEChem-10051722433D

 63 65  0     0  0  0  0  0  0999 V2000
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    2.5488   -4.5894   -0.4077 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3604   -3.2095    0.8922 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2790   -0.2921   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6238    2.3360    0.1163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3127   -0.6237   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4593   -1.3971    1.4866 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB12239

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1CCN(CC1)C1=CC=C(C=C1)C(=O)NC1(CCCCC1)C(=O)NCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C23H33N5O2/c1-2-14-27-15-17-28(18-16-27)20-8-6-19(7-9-20)21(29)26-23(10-4-3-5-11-23)22(30)25-13-12-24/h6-9H,2-5,10-11,13-18H2,1H3,(H,25,30)(H,26,29)

> <INCHI_KEY>
LLCRBOWRJOUJAE-UHFFFAOYSA-N

> <FORMULA>
C23H33N5O2

> <MOLECULAR_WEIGHT>
411.55

> <EXACT_MASS>
411.263425323

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
47.22438233524743

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{1-[(cyanomethyl)carbamoyl]cyclohexyl}-4-(4-propylpiperazin-1-yl)benzamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.340122579333333

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.927265144277431

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.757880451857192

> <JCHEM_PKA_STRONGEST_BASIC>
8.335178182751958

> <JCHEM_POLAR_SURFACE_AREA>
88.47

> <JCHEM_REFRACTIVITY>
118.70579999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.42e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-(cyanomethylcarbamoyl)cyclohexyl]-4-(4-propylpiperazin-1-yl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$