53340666
  -OEChem-10051722453D

 59 61  0     0  0  0  0  0  0999 V2000
   -7.5878    1.8032    0.3497 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -2.4916    2.7484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3099    4.0977   -0.2772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1573   -2.8853    0.5212 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218    0.2261    0.0379 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    3.0501   -1.2017 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6639   -1.3665   -0.4316 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -0.0744    1.6012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7059   -1.8353   -0.5463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035   -0.8832   -0.5313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5746   -2.5854    0.7794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0131   -0.1094   -1.8485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4049   -3.5616    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1816    0.8750   -1.8497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0904    1.9347   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661   -2.3984    1.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -1.7003    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1359   -0.4376    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3265   -0.4387   -0.7922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5881    1.6025    0.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.9810   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4665   -0.7284    1.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    2.0340    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6704    0.0961   -2.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281    2.4830    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9404   -1.6075   -0.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6283   -0.5379   -2.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1555    3.3463    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8983   -2.2415   -1.1335 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    3.7952    1.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.2268    1.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2421   -1.7067   -2.3752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8200   -2.5533   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7967   -1.2562   -0.7463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8265   -1.4497   -0.3589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7865   -0.1880    0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4405   -1.8660    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4977   -3.1406    0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0792    0.4378   -2.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1387   -0.8135   -2.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5335   -4.2956   -0.0517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3532   -4.1054    1.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1269    0.3371   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2464    1.3616   -2.8305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8889   -2.7322   -0.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055    3.2368   -2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1844   -2.7410   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.4271    2.8869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7513    1.3713    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1952    1.0015   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4941    2.2000    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6862   -2.0327    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1780    3.6815    1.1868 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947   -0.1225   -3.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571    4.4841    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3772   -3.1509   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9878   -2.2004   -2.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929    5.2489    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4318    3.9089    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 16  2  0  0  0  0
  3  6  1  0  0  0  0
  3 59  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  4 45  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 15  1  0  0  0  0
  6 46  1  0  0  0  0
  7 18  2  0  0  0  0
  7 21  1  0  0  0  0
  8 18  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 24  2  0  0  0  0
 19 26  1  0  0  0  0
 20 23  2  0  0  0  0
 20 25  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 28  1  0  0  0  0
 23 49  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 30  2  0  0  0  0
 25 51  1  0  0  0  0
 26 29  2  0  0  0  0
 26 52  1  0  0  0  0
 27 32  2  0  0  0  0
 27 54  1  0  0  0  0
 28 31  2  0  0  0  0
 28 53  1  0  0  0  0
 29 32  1  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 55  1  0  0  0  0
 31 58  1  0  0  0  0
 32 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12376

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
ONC(=O)CCCCCCNC(=O)C1=CN=C(N=C1)N(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H27N5O3/c30-22(28-32)15-9-1-2-10-16-25-23(31)19-17-26-24(27-18-19)29(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,17-18,32H,1-2,9-10,15-16H2,(H,25,31)(H,28,30)

> <INCHI_KEY>
QGZYDVAGYRLSKP-UHFFFAOYSA-N

> <FORMULA>
C24H27N5O3

> <MOLECULAR_WEIGHT>
433.512

> <EXACT_MASS>
433.211389749

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
48.16441730081818

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{[2-(diphenylamino)pyrimidin-5-yl]formamido}-N-hydroxyheptanamide

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.651637031333334

> <ALOGPS_LOGS>
-4.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.42834166470157

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.90752508321393

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4305731762529361

> <JCHEM_POLAR_SURFACE_AREA>
107.45

> <JCHEM_REFRACTIVITY>
122.73269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-{[2-(diphenylamino)pyrimidin-5-yl]formamido}-N-hydroxyheptanamide

> <JCHEM_VEBER_RULE>
0

$$$$