25166913
  -OEChem-09222013013D

 50 53  0     1  0  0  0  0  0999 V2000
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    3.8745    1.1082    0.6770 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -0.5818   -0.5857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9255    0.1520    0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6014    1.4058    0.0357 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222   -0.7723    0.3583 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1402   -1.5719   -0.9158 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4966   -0.8731   -1.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2851   -2.8985   -0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9976   -2.7286    1.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5769   -0.1073    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9458   -2.0044    2.3462 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    1.4403    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5639    0.3697   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2138   -0.7779   -0.6140 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9497    2.5514    0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    0.3919   -1.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    2.5569   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6727    1.4973   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3153    0.4135    0.1256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8568    1.3871    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1445   -0.3031   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2275    1.6440    0.9415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5152   -0.0461   -0.7608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0568    0.9275    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4610    1.1914    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6310   -0.1072    1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3722    0.1302   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1275   -1.4336   -1.7109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8609   -3.5960   -0.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3642   -2.1466    1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -3.7255    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5636   -0.1155    0.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.6517    2.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9974   -2.9927    2.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3939   -1.3335    3.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2665    1.6655    1.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6022    3.3724    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062   -0.4264   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3864    0.7142    0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6715    1.5303   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8003   -1.0709   -1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6348    2.4060    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  8  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB11978

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1CC[C@H](C[C@@H]1C1=NC2=CC=CC=C2N1)NC(=O)NC1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N6O/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28)/t16-,19-/m1/s1

> <INCHI_KEY>
SFNSLLSYNZWZQG-VQIMIIECSA-N

> <FORMULA>
C21H22N6O

> <MOLECULAR_WEIGHT>
374.448

> <EXACT_MASS>
374.185509352

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.31206232981722964

> <JCHEM_AVERAGE_POLARIZABILITY>
40.73166405589009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(2R,4R)-2-(1H-1,3-benzodiazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.279843070666667

> <ALOGPS_LOGS>
-3.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.262448862966705

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.393769688120896

> <JCHEM_PKA_STRONGEST_BASIC>
6.665548277270102

> <JCHEM_POLAR_SURFACE_AREA>
96.83999999999999

> <JCHEM_REFRACTIVITY>
108.26250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

$$$$