59185923
  -OEChem-06022313113D

 51 53  0     1  0  0  0  0  0999 V2000
   -7.7902   -1.5756   -0.7302 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    3.6508   -0.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5191    2.3201   -1.4576 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6706   -0.1283   -2.4661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3632   -1.7487    2.0146 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9449   -1.5958   -0.0328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2218    1.4183    0.5471 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876   -1.9673   -1.2462 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    1.0422    0.0237 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    2.4321    0.4746 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0263    1.3627    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -0.6136    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    0.9840   -0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505    0.7530    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4553   -0.0040   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -0.2350    1.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6940    2.0574   -0.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -2.2688    0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5280   -0.0370    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7534    4.7721    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3345   -0.6737    1.4279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9885    0.1417   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4208   -3.1414    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2555   -0.3166   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6015   -1.1320    1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2890   -2.9116   -0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.4475    0.8673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0619   -0.9535   -0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3646   -1.1594   -3.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2227   -0.9194    2.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7369    2.5690    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0884    1.4528   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2074    1.0373    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795   -0.2672   -2.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932   -0.6696    2.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3132   -2.1153    2.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0387    1.2131    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847    5.6741    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8479    4.8466    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    4.7216    0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9813   -0.8167    2.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3754    0.6359   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692   -3.8414    0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8884    0.2740    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8122   -3.3931   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2893   -1.1728   -3.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6847   -2.1406   -3.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8933   -0.9432   -4.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6297   -0.3045    3.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8429   -0.2766    2.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8780   -1.5652    3.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3 17  2  0  0  0  0
  4 24  1  0  0  0  0
  4 29  1  0  0  0  0
  5 25  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 37  1  0  0  0  0
  8 26  2  0  0  0  0
  9 27  2  0  0  0  0
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 10 17  1  0  0  0  0
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 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
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 12 16  1  0  0  0  0
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 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
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 16 35  1  0  0  0  0
 18 23  2  0  0  0  0
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 19 22  1  0  0  0  0
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 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
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 23 26  1  0  0  0  0
 23 43  1  0  0  0  0
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 25 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 44  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 30 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17874

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(C(=O)N\N=C\C1=CC(OC)=C(Br)C(OC)=C1)C1=CC=C(C=C1)N1C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21BrN4O4/c1-28-17-11-14(12-18(29-2)19(17)22)13-23-25-21(27)20(30-3)15-5-7-16(8-6-15)26-10-4-9-24-26/h4-13,20H,1-3H3,(H,25,27)/b23-13+

> <INCHI_KEY>
YPIBFZQJCQFGFY-YDZHTSKRSA-N

> <FORMULA>
C21H21BrN4O4

> <MOLECULAR_WEIGHT>
473.327

> <EXACT_MASS>
472.074618

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9324455892586687

> <JCHEM_AVERAGE_POLARIZABILITY>
45.208226633976444

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-methoxy-2-[4-(1H-pyrazol-1-yl)phenyl]acetohydrazide

> <JCHEM_LOGP>
3.410496768333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
86.97

> <JCHEM_REFRACTIVITY>
117.28720000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N'-[(E)-(4-bromo-3,5-dimethoxyphenyl)methylidene]-2-methoxy-2-[4-(pyrazol-1-yl)phenyl]acetohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$