49855250
  -OEChem-02072018213D

 56 57  0     0  0  0  0  0  0999 V2000
   -6.6602    1.6108    0.2220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3649   -0.1277   -0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   -0.2807    0.6322 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4356    1.8772   -0.1910 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1052   -1.9719    0.2796 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9910   -0.3954   -0.8769 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    0.4294    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1871    1.1627   -0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -1.6261    0.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2520    0.2790    0.6040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229   -2.5416    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6033   -0.7968    0.3828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1646   -3.9396   -0.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1813    3.1395    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1373    2.1254   -1.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918    1.5939    0.7488 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3610   -4.8910   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9867   -0.5658    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4550    0.7464    0.4406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717    1.8056    0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    3.8640    0.8203 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3183    3.0167   -2.3695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9790   -6.2751   -0.6211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8845    1.0081    0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7934    0.1886   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2341    0.5645   -0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    1.1161    1.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5149   -0.2733    1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3245    0.4012   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892    1.8268   -0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3176   -2.1267   -0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -2.6439    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3560   -4.3707    0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801   -3.8490   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7145    2.9274    1.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4841    3.8059   -0.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3263    1.1684   -1.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1351    2.5473   -1.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4907    2.4183    0.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636   -4.4878   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -4.9740    0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6410   -1.4168    0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9439    2.8228    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2162    3.1949    1.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9250    4.3317   -0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2840    4.6698    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3293    2.6140   -2.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    4.0389   -1.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    3.1034   -3.3284 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -6.7191    0.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -6.9380   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6060   -6.2315   -1.6493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2132    1.9508    0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197   -0.7499   -0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6574   -1.2271   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6824   -0.6329   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  2  0  0  0  0
  2  6  1  0  0  0  0
  2 56  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  5 12  1  0  0  0  0
  6 26  1  0  0  0  0
  6 55  1  0  0  0  0
  7  8  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 21  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 22  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 20  2  0  0  0  0
 16 39  1  0  0  0  0
 17 23  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 19  2  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 53  1  0  0  0  0
 25 26  1  0  0  0  0
 25 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05223

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCC1=NC2=C(C=CC(\C=C\C(=O)NO)=C2)N1CCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+

> <INCHI_KEY>
JHDKZFFAIZKUCU-ZRDIBKRKSA-N

> <FORMULA>
C20H30N4O2

> <MOLECULAR_WEIGHT>
358.486

> <EXACT_MASS>
358.236876222

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0189141450365968

> <JCHEM_AVERAGE_POLARIZABILITY>
42.84599284578739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-{2-butyl-1-[2-(diethylamino)ethyl]-1H-1,3-benzodiazol-5-yl}-N-hydroxyprop-2-enamide

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
2.574280786222308

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.087072804445121

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.28538784871772

> <JCHEM_PKA_STRONGEST_BASIC>
9.890514737364116

> <JCHEM_POLAR_SURFACE_AREA>
70.39

> <JCHEM_REFRACTIVITY>
106.2398

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threoninol

> <JCHEM_VEBER_RULE>
0

$$$$