656967
  -OEChem-10051720243D

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   -1.2235    3.6477   -0.9258 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9697   -1.1665    0.5387 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    0.9437    0.8949 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1070    1.8880    0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663    2.6135   -0.1879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0750    4.3236   -1.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1822    3.8555   -0.8075 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552    2.0789    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5964    2.9137    0.5383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.2398    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7744    2.2836    0.8838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0709   -2.2049    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0578   -1.9999   -0.7072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897   -3.4438    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2881   -4.2663   -0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1672   -3.0297   -1.0114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2993   -4.4733    0.5607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3549   -5.3950   -0.6756 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0796   -0.7146    1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9684    2.7499   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3976   -1.6008   -0.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03916

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(Cl)C=C(NC2=NC(=CC=N2)C2=CC(=NC=C2)N2CCN(CCN)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)

> <INCHI_KEY>
RHOOHUMOHVIXEF-UHFFFAOYSA-N

> <FORMULA>
C22H26ClN7

> <MOLECULAR_WEIGHT>
423.942

> <EXACT_MASS>
423.193821574

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0113784428255164

> <JCHEM_AVERAGE_POLARIZABILITY>
46.70643184138056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.853953738666667

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.290259173689154

> <JCHEM_PKA_STRONGEST_BASIC>
9.37296323503994

> <JCHEM_POLAR_SURFACE_AREA>
83.2

> <JCHEM_REFRACTIVITY>
122.34979999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$