118574335
  -OEChem-09202313093D

 47 50  0     0  0  0  0  0  0999 V2000
    6.3080    2.9809    0.1365 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2873   -0.5901    0.1140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8171    4.1921    0.9930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9275    3.8698   -0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4485    0.8731   -0.0242 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4283   -3.0868    0.0627 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5211   -1.7863    0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6373   -4.1928    0.0875 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0434    2.2746    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    3.2393   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4200   -0.1396   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    0.5401   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7716    1.7058   -0.2407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567   -1.3868   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1896    0.1287    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4327   -2.0969    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631   -2.3654   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -0.8499    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784   -3.0185    0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4556   -0.4395    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700   -1.7583    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2890   -0.0696   -1.0517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1887    0.4651    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6604   -2.8893    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5882    2.1093   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8553    1.2047   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    1.7395    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9826   -4.0911    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1783    3.4379   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631    2.4530    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0731    2.4489   -0.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    3.1392   -1.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623    4.2715   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6808    1.5072    0.3367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0509    1.7177   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5778   -1.6230   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9754    1.0737    1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8550   -3.3293   -1.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2729   -0.6151    1.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -4.0350   -0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -0.7578   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438    0.1933    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430   -2.8571    0.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5009    1.4741   -1.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    2.4120    1.8242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5188   -5.0339    0.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2204    5.0859    0.9636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3 29  1  0  0  0  0
  3 47  1  0  0  0  0
  4 29  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  6 40  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8 19  2  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 41  1  0  0  0  0
 23 27  2  0  0  0  0
 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 29  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03711

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$