118574199
  -OEChem-09202312323D

 52 55  0     0  0  0  0  0  0999 V2000
    5.9042    4.1142    0.3810 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394    0.6920   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5703    1.8977    1.6479 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6711    1.6058    0.0432 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8693   -3.2875   -0.1907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3555   -2.5703   -0.0235 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1800   -4.9109   -0.2299 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932    1.9887   -0.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3921    5.3770   -0.8419 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9156    2.8210    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    4.0755   -0.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542    0.3543   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741    1.6581   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6707    3.0562   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.7192   -0.7325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7322    0.2182    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -2.0645   -0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913   -1.9285   -0.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0396   -0.9911    0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -3.6050   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5787   -1.8043    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6606   -2.9103    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5380   -1.5745   -0.8431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5072   -0.9653    1.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537    0.3332    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -0.5058   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    0.1034    1.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1168   -4.2104   -0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1415   -5.1791   -0.1867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2787    1.4473    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7032    3.1110   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9706    4.3731   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091    2.7701   -0.0551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8505    2.8652    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6168    4.1032   -1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    4.9645    0.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6305    3.0574    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    3.2465   -1.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040   -0.6440   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3004    1.0170    1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2083   -2.7540   -1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1177   -1.0679    1.1514 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4481   -4.0903   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6113   -2.2175   -1.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7675   -1.1299    2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -0.3815   -1.4932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3195    0.7477    2.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1666   -4.4743   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4037   -6.2296   -0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4722    1.6426   -1.5564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3362    3.0910    0.1981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3450    2.9801   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3 30  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 17  1  0  0  0  0
  5 20  1  0  0  0  0
  5 43  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7 20  2  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 50  1  0  0  0  0
  9 32  3  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
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 19 42  1  0  0  0  0
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 21 24  1  0  0  0  0
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 23 26  1  0  0  0  0
 23 44  1  0  0  0  0
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 25 26  2  0  0  0  0
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 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 29  2  0  0  0  0
 28 48  1  0  0  0  0
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 31 32  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03709

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NCC#N)C1=CC=C(C=C1)C1=NC(NC2=CC=C(C=C2)N2CCOCC2=O)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H20N6O3/c24-10-12-25-22(31)17-3-1-16(2-4-17)20-9-11-26-23(28-20)27-18-5-7-19(8-6-18)29-13-14-32-15-21(29)30/h1-9,11H,12-15H2,(H,25,31)(H,26,27,28)

> <INCHI_KEY>
GCOZTZVZABCZPR-UHFFFAOYSA-N

> <FORMULA>
C23H20N6O3

> <MOLECULAR_WEIGHT>
428.452

> <EXACT_MASS>
428.159688528

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3617973681349813

> <JCHEM_AVERAGE_POLARIZABILITY>
44.36849291175855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(cyanomethyl)-4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

> <JCHEM_LOGP>
1.567901426333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.192376836964389

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.16887825180701

> <JCHEM_PKA_STRONGEST_BASIC>
1.9751353520738566

> <JCHEM_POLAR_SURFACE_AREA>
120.24

> <JCHEM_REFRACTIVITY>
117.42099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-(cyanomethyl)-4-(2-{[4-(3-oxomorpholin-4-yl)phenyl]amino}pyrimidin-4-yl)benzamide

> <JCHEM_VEBER_RULE>
0

$$$$