Mrv2304 09202317092D          

 29 32  0  0  0  0            999 V2000
    0.7144    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -3.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.3312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7144   -5.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -4.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
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 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 12 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 10 29  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03711

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H18N4O4/c26-19-13-29-12-11-25(19)17-7-5-16(6-8-17)23-21-22-10-9-18(24-21)14-1-3-15(4-2-14)20(27)28/h1-10H,11-13H2,(H,27,28)(H,22,23,24)

> <INCHI_KEY>
LJAVNKYBUKZOTK-UHFFFAOYSA-N

> <FORMULA>
C21H18N4O4

> <MOLECULAR_WEIGHT>
390.399

> <EXACT_MASS>
390.132805076

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9877116336958992

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89584522208992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
2.6152357993333335

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.229987902555775

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.928867325119894

> <JCHEM_PKA_STRONGEST_BASIC>
1.9187904219340237

> <JCHEM_POLAR_SURFACE_AREA>
104.64999999999999

> <JCHEM_REFRACTIVITY>
105.6382

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03711

> <NAME>
Momelotinib M14 metabolite

> <UNII>
U2VN75VM3A

$$$$