9675990
  -OEChem-10051722583D

 57 59  0     0  0  0  0  0  0999 V2000
    0.0950    1.6389    1.4820 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7140   -0.6815   -1.7311 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2344    1.7124   -0.1075 N   0  3  0  0  0  0  0  0  0  0  0  0
   -5.0171    0.9725   -0.0544 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    1.0561   -0.3820 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193    0.6909    0.3586 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732    2.5494   -0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6510    0.2645   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6128    2.3838   -0.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0082    0.1633    0.6418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8704    1.8809   -0.7143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221    0.8329    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2182    1.5228    0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0166   -0.4391    0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8569   -0.4484   -0.9308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8195   -1.6084    0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5002   -1.6268   -1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4627   -2.7868    0.5385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3031   -2.7959   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4221    0.2695   -0.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6796   -0.1735    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7736   -0.6314   -0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9352   -1.0359    0.2096 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473   -0.1199    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1438   -1.5370   -0.5224 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027   -0.9823    1.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9087   -0.5244    2.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1050   -0.4373   -0.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4356   -0.1093   -2.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1803    2.0627    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164    2.2216   -1.8555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9427    3.5924   -0.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8904   -0.2791    0.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6847   -0.1200   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5538    2.8058    0.9117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3586    2.9674   -0.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2765   -0.8967    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132    0.4682    1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7457    2.9393   -0.9689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8284    1.2810   -1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2507    0.8998    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9814    1.6635    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0174    0.4548   -1.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1821   -1.6151    1.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4106    0.9797   -1.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1542   -1.6341   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3125   -3.6963    1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8045   -3.7131   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568    0.2315   -1.4437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    0.2308    2.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8595   -2.1226   -1.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -2.2585    0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9003   -1.2913    2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9620   -0.4823    3.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5669    0.1113   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1421    0.6911   -2.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0117   -0.6281   -2.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 22  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 30  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 45  1  0  0  0  0
  6 20  2  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 44  1  0  0  0  0
 17 19  2  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 22 23  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 50  1  0  0  0  0
 25 28  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  2  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  CHG  2   2  -1   3   1
M  END
> <DATABASE_ID>
DB13048

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(\C=N\NC(=O)CN2CCN(CC3=CC=CC=C3)CC2)C=CC=C1CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C23H28N4O2/c1-2-7-20-10-6-11-21(23(20)29)16-24-25-22(28)18-27-14-12-26(13-15-27)17-19-8-4-3-5-9-19/h2-6,8-11,16,29H,1,7,12-15,17-18H2,(H,25,28)/b24-16+

> <INCHI_KEY>
YQNRVGJCPCNMKT-LFVJCYFKSA-N

> <FORMULA>
C23H28N4O2

> <MOLECULAR_WEIGHT>
392.503

> <EXACT_MASS>
392.221226158

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
44.126316167757025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-benzylpiperazin-1-yl)-N'-[(1E)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene]acetohydrazide

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
3.20199444570373

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.704549473196705

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.580790228553187

> <JCHEM_PKA_STRONGEST_BASIC>
7.165544107971655

> <JCHEM_POLAR_SURFACE_AREA>
68.17

> <JCHEM_REFRACTIVITY>
117.9249

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.59e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-benzylpiperazin-1-yl)-N'-[(1E)-[2-hydroxy-3-(prop-2-en-1-yl)phenyl]methylidene]acetohydrazide

> <JCHEM_VEBER_RULE>
0

$$$$