447872
  -OEChem-10051720083D

 63 67  0     0  0  0  0  0  0999 V2000
    3.6677    3.2539   -2.3405 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2170    5.0918    0.2662 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.3373    0.8868   -0.4584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2825   -0.7903    0.5198 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590   -2.9845   -0.3219 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4388    1.3312   -0.1184 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8200   -1.6243    0.2022 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2742   -2.4602    1.9323 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4577   -3.1774   -2.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547   -1.8120   -2.6168 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5534    0.6139   -1.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8792   -2.3236    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1024   -1.0098    1.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5203   -3.0650   -0.4046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9010    2.0180    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3962   -1.0682    2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9569   -4.4859   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.8168    2.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6937    2.1723   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1415    2.8123    1.3794 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7211    3.1158   -0.9002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1690    3.7555    1.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9588    3.9074    0.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4648   -1.0402   -2.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908   -1.4597   -3.3966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1626   -0.4685    1.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2856    1.2288    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5091    0.2522    1.5462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1104   -1.0404    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8674    1.2903   -2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7224   -0.4120   -2.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4466   -3.5105    0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03084

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCN1C(=NC(=C1C1=CC=NC(NC2CC2)=N1)C1=CC=C(Cl)C(Cl)=C1)C1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C25H30Cl2N6/c1-3-12-33-23(21-8-11-28-25(30-21)29-18-5-6-18)22(17-4-7-19(26)20(27)15-17)31-24(33)16-9-13-32(2)14-10-16/h4,7-8,11,15-16,18H,3,5-6,9-10,12-14H2,1-2H3,(H,28,29,30)

> <INCHI_KEY>
XCTKFTOEAKJMII-UHFFFAOYSA-N

> <FORMULA>
C25H30Cl2N6

> <MOLECULAR_WEIGHT>
485.452

> <EXACT_MASS>
484.190900404

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9950245000639275

> <JCHEM_AVERAGE_POLARIZABILITY>
53.37061835974507

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-cyclopropyl-4-[4-(3,4-dichlorophenyl)-2-(1-methylpiperidin-4-yl)-1-propyl-1H-imidazol-5-yl]pyrimidin-2-amine

> <ALOGPS_LOGP>
6.06

> <JCHEM_LOGP>
5.455332941666668

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.067590392420284

> <JCHEM_PKA_STRONGEST_BASIC>
8.871179561012122

> <JCHEM_POLAR_SURFACE_AREA>
58.870000000000005

> <JCHEM_REFRACTIVITY>
136.37989999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$