68495594
  -OEChem-06222219293D

 51 54  0     0  0  0  0  0  0999 V2000
    0.6282    0.0588    0.7489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2825    1.5589    0.1370 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8854   -0.6289    0.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839   -1.6100    0.5215 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -2.0493   -0.2136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0297    0.5726    0.1285 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1998    0.1656    1.0940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744    4.8710   -0.1738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6898   -2.3761    0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8847   -3.6498   -0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3107   -2.5880   -0.3003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4028   -1.8451    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926   -4.3927   -0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -3.8618   -0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2520   -4.2432   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0152   -0.2234    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3949   -0.8014    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -0.5380    0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2865    1.8952    0.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7299   -1.5976    0.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2918    0.7741    0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2328    2.7519   -0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5683   -0.0331    0.2356 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1016   -1.3452    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6635    1.0267    0.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4601    2.4221    0.7005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3900    1.5007    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786    2.3311   -1.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406    4.0195    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3725    3.1787   -1.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9983    0.2298    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2636    4.4271   -1.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -0.8904    0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9264   -5.3869   -1.3380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3366   -4.4515   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6041   -2.1473    0.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081   -2.6590   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6655   -4.4278    0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9219   -3.5785   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2396   -5.2010   -1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4155   -2.6321    0.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6029    1.6134    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908   -2.1837    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9834    2.0629    0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6849    3.4800    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3450    1.8197    1.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    1.3525   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6454    4.4194    1.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3045    2.8721   -2.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5046    5.1255   -1.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2493    1.7252    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 31  1  0  0  0  0
  2 51  1  0  0  0  0
  3 31  2  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 37  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7 16  2  0  0  0  0
  7 27  1  0  0  0  0
  8 29  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 11 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 31  1  0  0  0  0
 24 43  1  0  0  0  0
 25 44  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  2  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 32  1  0  0  0  0
 30 49  1  0  0  0  0
 32 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03526

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(NC2=NC=CC(=N2)C2=CN=CC=C2)C=C(NC(=O)C2=CC=C(C=C2)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H19N5O3/c1-15-4-9-19(27-22(30)16-5-7-17(8-6-16)23(31)32)13-21(15)29-24-26-12-10-20(28-24)18-3-2-11-25-14-18/h2-14H,1H3,(H,27,30)(H,31,32)(H,26,28,29)

> <INCHI_KEY>
KZCFHPROJPFJQE-UHFFFAOYSA-N

> <FORMULA>
C24H19N5O3

> <MOLECULAR_WEIGHT>
425.448

> <EXACT_MASS>
425.148789492

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9972559381476679

> <JCHEM_AVERAGE_POLARIZABILITY>
44.311185446094875

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
3.463100223061368

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.692192387197029

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.59475525901811

> <JCHEM_PKA_STRONGEST_BASIC>
4.367342639926893

> <JCHEM_POLAR_SURFACE_AREA>
117.1

> <JCHEM_REFRACTIVITY>
121.59270000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
5-{2-[(2-methyl-5-{4-[(1-methyl-1-oxo-1lambda5-piperazin-4-yl)methyl]benzamido}phenyl)amino]pyrimidin-1-ium-4-yl}-1,2-dihydropyridin-1-id-2-yl

> <JCHEM_VEBER_RULE>
0

$$$$