76974421
  -OEChem-10051816513D

 38 37  0     0  0  0  0  0  0999 V2000
    6.0463    1.3463    0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0159   -1.3384   -0.5906 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -0.4137    0.4819 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7586    0.4566   -0.4838 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4226    0.8291    0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4060   -0.8387    0.0193 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565    0.0092   -0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6630    0.0091    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185   -0.3822   -0.2202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0255    0.4120    0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    0.8918   -0.6604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1407   -0.8358    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2567    0.2581   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2493   -0.2864   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4994   -0.0936    0.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5250   -0.0233   -0.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819    0.6722    1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8651   -1.0037    0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5846   -0.6696   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8544    1.0174   -0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    0.6313   -0.5837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845   -1.0420   -1.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791    1.0482    1.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2344   -0.6106    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8134   -0.1313   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.1941    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632   -1.8575    1.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2110   -0.1804    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0019    1.9342   -0.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2175    0.2830   -1.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820   -1.6921   -0.4579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7091    1.6428    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9490    0.8799    0.5994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2238   -0.8747    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2518   -0.1535    1.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956   -0.4970   -1.7388 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0555    0.9136   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1641   -0.6856   -0.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 32  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01457

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)NCCNCCNCCNC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H22N4O2/c1-9(15)13-7-5-11-3-4-12-6-8-14-10(2)16/h11-12H,3-8H2,1-2H3,(H,13,15)(H,14,16)

> <INCHI_KEY>
WJZSOPBEHMQITR-UHFFFAOYSA-N

> <FORMULA>
C10H22N4O2

> <MOLECULAR_WEIGHT>
230.312

> <EXACT_MASS>
230.174275964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
26.56508255194868

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-({2-[(2-acetamidoethyl)amino]ethyl}amino)ethyl]acetamide

> <ALOGPS_LOGP>
-1.49

> <JCHEM_LOGP>
-2.5135562980000006

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.37203980489995

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.93019122693228

> <JCHEM_PKA_STRONGEST_BASIC>
9.093898994222066

> <JCHEM_POLAR_SURFACE_AREA>
82.25999999999999

> <JCHEM_REFRACTIVITY>
62.205

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[2-({2-[(2-acetamidoethyl)amino]ethyl}amino)ethyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$