118161062
  -OEChem-05201910263D

 58 63  0     0  0  0  0  0  0999 V2000
   -9.3303    1.4483    0.2444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3685    0.3373   -0.1171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6812   -0.6171   -0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6066   -2.3419    0.6038 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0997   -1.6375   -0.3952 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -0.3354    0.3696 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1401   -3.6424   -0.2186 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0443    2.4934   -0.1500 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    3.8343    0.5916 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321    4.6083   -0.3630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6218    0.7063   -0.7976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2742    1.1698   -0.6305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0791   -1.0794   -0.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8042    0.1230   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1067    2.0495   -0.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9550    0.8222    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7867   -1.5044    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3598   -1.0487    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0373   -1.9411    1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -1.0164   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7203   -2.3713    1.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2745   -1.9089    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -1.6518    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -2.3471   -0.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9529    0.3544    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0953   -0.2595   -0.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649   -2.5422   -0.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4495   -3.7706   -0.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    1.8316    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7544    2.4902    0.5104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852    3.8375   -0.0690 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313    4.4960    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6613    0.5922   -1.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1622    1.0371   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8865   -1.7204    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9890   -1.2707   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4708    2.2338   -0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5521    2.5118    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3179    2.8048   -1.0151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5019   -0.4652   -0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6059   -0.4032    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1604    1.4215   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0001    1.1032    1.1234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337   -1.4784    1.4206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -2.5399    0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5996    0.0950   -1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7832   -2.3103    1.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.6583   -1.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797   -3.0636    2.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6871   -3.3156    0.8851 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0216    0.2422   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0662   -2.2505   -1.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8848   -4.7420   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9686    4.1066   -0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB14770

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=CN=CC(=N1)C1=CN2C=CN=C2C(NC2=CC=C(C=C2)N2CCN(CC2)C2COC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N9O/c24-21-12-25-11-19(28-21)20-13-32-6-5-26-23(32)22(29-20)27-16-1-3-17(4-2-16)30-7-9-31(10-8-30)18-14-33-15-18/h1-6,11-13,18H,7-10,14-15H2,(H2,24,28)(H,27,29)

> <INCHI_KEY>
XCIGZBVOUQVIPI-UHFFFAOYSA-N

> <FORMULA>
C23H25N9O

> <MOLECULAR_WEIGHT>
443.515

> <EXACT_MASS>
443.218206461

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
48.33357805462546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine

> <ALOGPS_LOGP>
2.06

> <JCHEM_LOGP>
1.121803093999999

> <ALOGPS_LOGS>
-3.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.370473074377957

> <JCHEM_PKA_STRONGEST_BASIC>
6.307723732997536

> <JCHEM_POLAR_SURFACE_AREA>
109.72999999999999

> <JCHEM_REFRACTIVITY>
126.89489999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[8-({4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl}amino)imidazo[1,2-a]pyrazin-6-yl]pyrazin-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$