57990820
  -OEChem-09202313143D

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   -0.6398   -3.0897   -0.0606 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054   -1.7830   -0.0361 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -4.1895   -0.0690 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3467    2.1082    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0495    0.4354   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2966    3.1839    0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9090    1.6005   -0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6384   -0.1491   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4073    0.1170   -0.6263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739   -1.3920    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6473   -2.1028   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4118   -0.8597   -0.6383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8785   -2.3690    0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667   -3.0171   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542   -1.7507   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2357   -0.4299   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0639   -0.0494    1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699    0.4658   -1.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -2.8794   -0.0400 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    2.1228    0.0335 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.2270    1.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    1.7423   -1.0225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7742   -4.0835   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    3.4533    0.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5307   -2.8438   -0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET03713

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)C1=CC=C(C=C1)C1=CC=NC(NC2=CC=C(C=C2)N2CCOCC2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N4O3/c26-20(27)16-3-1-15(2-4-16)19-9-10-22-21(24-19)23-17-5-7-18(8-6-17)25-11-13-28-14-12-25/h1-10H,11-14H2,(H,26,27)(H,22,23,24)

> <INCHI_KEY>
VYXONEXRZMHYRY-UHFFFAOYSA-N

> <FORMULA>
C21H20N4O3

> <MOLECULAR_WEIGHT>
376.416

> <EXACT_MASS>
376.15354052

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9866575572597651

> <JCHEM_AVERAGE_POLARIZABILITY>
39.65177111317725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.547340142956479

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.66880450711061

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.944792529033769

> <JCHEM_PKA_STRONGEST_BASIC>
2.579443090339357

> <JCHEM_POLAR_SURFACE_AREA>
87.58

> <JCHEM_REFRACTIVITY>
106.67799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

$$$$