118574368
  -OEChem-09202313133D

 55 58  0     0  0  0  0  0  0999 V2000
    5.7495    4.4460    0.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    1.1151   -0.0462 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4995    1.2987    1.7289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8495    3.9510   -0.6490 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7194    1.8506    0.0510 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181   -3.2491   -0.2243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443   -2.7153   -0.0331 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -5.0026   -0.2721 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7469    1.3987   -0.5746 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9722    4.8329   -0.6989 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8713    2.9971    0.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360    4.3076   -0.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1049    0.5463   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1130    2.0164   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5944    3.4593   -0.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.3046    0.6461 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7135   -0.4726   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179   -1.9746   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -0.9558    0.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -1.7330   -0.8201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2319   -2.1326    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771   -3.6764   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -3.1596    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1709   -0.1480    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2142   -1.9692   -0.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -1.3038    1.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1837   -0.9769   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1888   -0.3114    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5798   -4.4911   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1814    0.8865    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5308   -5.3768   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7445    2.4444   -0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0673    3.7936   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    3.0230    1.4966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8688    2.8704   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    4.3505   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8332    5.1465    0.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5551    3.5315    0.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7769    3.6780   -1.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.0590    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6202   -0.3170   -1.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4010   -1.1131    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975   -2.5155   -1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -4.0000   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -2.6056   -1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629   -1.4175    2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9470   -0.9039   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1590    0.3265    2.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047   -4.8391   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7082   -6.4441   -0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4044    1.0927   -1.4790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3726    2.2986   -1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3582    2.3899    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9755    4.6788   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6585    5.7971   -0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 30  2  0  0  0  0
  4 33  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 44  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  2  0  0  0  0
  8 22  2  0  0  0  0
  8 31  1  0  0  0  0
  9 30  1  0  0  0  0
  9 32  1  0  0  0  0
  9 51  1  0  0  0  0
 10 33  1  0  0  0  0
 10 54  1  0  0  0  0
 10 55  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 23 29  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 31  2  0  0  0  0
 29 49  1  0  0  0  0
 31 50  1  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03712

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)CNC(=O)C1=CC=C(C=C1)C1=NC(NC2=CC=C(C=C2)N2CCOCC2=O)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H22N6O4/c24-20(30)13-26-22(32)16-3-1-15(2-4-16)19-9-10-25-23(28-19)27-17-5-7-18(8-6-17)29-11-12-33-14-21(29)31/h1-10H,11-14H2,(H2,24,30)(H,26,32)(H,25,27,28)

> <INCHI_KEY>
BJJIJMPGZOSUPK-UHFFFAOYSA-N

> <FORMULA>
C23H22N6O4

> <MOLECULAR_WEIGHT>
446.467

> <EXACT_MASS>
446.170253212

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9031121885747897

> <JCHEM_AVERAGE_POLARIZABILITY>
45.95425532581988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]formamido}acetamide

> <JCHEM_LOGP>
0.7030099459999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.573195063707617

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.199313488014655

> <JCHEM_PKA_STRONGEST_BASIC>
1.9829559431866135

> <JCHEM_POLAR_SURFACE_AREA>
139.54

> <JCHEM_REFRACTIVITY>
120.26389999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-{[4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)phenyl]formamido}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$