5288616
  -OEChem-10051721123D

 55 58  0     0  0  0  0  0  0999 V2000
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    4.7996   -0.5568    0.5017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4033    0.9232   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833   -0.8099    0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8871    0.6713   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3815    0.9692    0.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0112    0.3029    0.4364 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5018   -0.8980   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3719    2.4536    0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.8493    1.3514   -1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2709    1.4546   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07965

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CCN(CCN2C=NC3=C(NC4CCCCC4)N=C(N=C23)C#N)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)

> <INCHI_KEY>
OGODDSLNRULSMM-UHFFFAOYSA-N

> <FORMULA>
C19H28N8

> <MOLECULAR_WEIGHT>
368.4792

> <EXACT_MASS>
368.243692936

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8938580502239497

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32902654440303

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]-9H-purine-2-carbonitrile

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.1885280899999997

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.49849143292976

> <JCHEM_PKA_STRONGEST_BASIC>
7.925326825513487

> <JCHEM_POLAR_SURFACE_AREA>
85.9

> <JCHEM_REFRACTIVITY>
107.4553

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$