2515
  -OEChem-01272015443D

 41 41  0     1  0  0  0  0  0999 V2000
   -4.8041    0.2500   -1.8504 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9742    0.3404    0.0628 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8067   -1.1153   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9430    0.7010    0.2269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5389   -1.1586    0.7336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991   -1.6981    0.8807 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746   -1.4833    0.8216 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -0.6544    0.8971 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1368   -0.0884    0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5416   -0.7616   -0.8797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0911    2.1053   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6663    0.1441    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7986   -1.6023   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183    2.9983    1.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635    0.9550    0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6978    0.4061    0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7852   -0.9227    0.6681 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -0.5339   -0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9028    0.5662   -1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    1.5521   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972   -0.8330    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9482    0.5657    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7310   -1.3879   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1040    2.2847   -0.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    2.3931   -0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -0.9900   -0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6363   -2.4093    0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1004   -2.0433   -1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543    2.7508    1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    2.9181    1.5145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    4.0456    0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    1.9966   -0.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746    0.7621   -1.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5571    1.0421    0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751   -2.4431    1.1231 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997   -0.1749    1.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    0.9724   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792   -0.3811   -1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6821    1.7481   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4911    2.4988   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4831    1.1678    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 18  2  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 18  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
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 13 28  1  0  0  0  0
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 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
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 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13452

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)NNC1=NN=C(C=C1)N(CC)CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21N5O3/c1-4-17(8-9(3)18)11-7-6-10(13-15-11)14-16-12(19)20-5-2/h6-7,9,18H,4-5,8H2,1-3H3,(H,13,14)(H,16,19)

> <INCHI_KEY>
QLTVVOATEHFXLT-UHFFFAOYSA-N

> <FORMULA>
C12H21N5O3

> <MOLECULAR_WEIGHT>
283.3268

> <EXACT_MASS>
283.164439563

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0015541446718903532

> <JCHEM_AVERAGE_POLARIZABILITY>
30.1863345228572

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-{6-[ethyl(2-hydroxypropyl)amino]pyridazin-3-yl}ethoxycarbohydrazide

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.2308113479999991

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.855956344176466

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.882946815748605

> <JCHEM_PKA_STRONGEST_BASIC>
3.3680018067523805

> <JCHEM_POLAR_SURFACE_AREA>
99.61000000000001

> <JCHEM_REFRACTIVITY>
78.7404

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

$$$$