
 Naloxone(-)

 45 49  0  0  0  0  0  0  0  0999 V2000
    0.8117    1.6584    1.8355 C   0  0  0  0  0
    1.7323    1.4207    0.8915 C   0  0  0  0  0
    2.1087    2.3858   -0.1952 C   0  0  0  0  0
    3.5441    2.6957   -0.1857 N   0  0  0  0  0
    3.9201    3.3887   -1.4286 C   0  0  0  0  0
    5.4216    3.7148   -1.4909 C   0  0  0  0  0
    5.9383    4.3268   -0.1591 C   0  0  0  0  0
    7.3955    4.7690   -0.1626 C   0  0  0  0  0
    8.1766    3.4707   -0.3796 C   0  0  0  0  0
    9.0495    3.3440   -1.2345 O   0  0  0  0  0
    7.8578    2.3538    0.6318 C   0  0  0  0  0
    6.3442    2.1252    0.8894 C   0  0  0  0  0
    5.5728    3.4577    1.0373 C   0  0  0  0  0
    4.0035    3.4145    1.0331 C   0  0  0  0  0
    3.4076    4.8845    1.2359 C   0  0  0  0  0
    4.1592    5.9948    0.5334 C   0  0  0  0  0
    5.3705    5.6801   -0.0421 C   0  0  0  0  0
    6.2585    6.5826   -0.5934 C   0  0  0  0  0
    5.8998    7.9017   -0.6758 C   0  0  0  0  0
    4.6598    8.2839   -0.1446 C   0  0  0  0  0
    3.7989    7.3393    0.4752 C   0  0  0  0  0
    6.7191    8.8330   -1.2300 O   0  0  0  0  0
    7.4442    5.9673   -0.9692 O   0  0  0  0  0
    6.0441    4.0347    2.2668 O   0  0  0  0  0
    0.5819    0.9082    2.5863 H   0  0  0  0  0
    0.2679    2.5970    1.8806 H   0  0  0  0  0
    2.2454    0.4613    0.8813 H   0  0  0  0  0
    1.4929    3.2912   -0.1566 H   0  0  0  0  0
    1.8552    1.8880   -1.1408 H   0  0  0  0  0
    3.3319    4.3054   -1.5610 H   0  0  0  0  0
    3.6864    2.7499   -2.2900 H   0  0  0  0  0
    5.9674    2.7953   -1.7328 H   0  0  0  0  0
    5.5969    4.3885   -2.3404 H   0  0  0  0  0
    7.7432    5.0985    0.8321 H   0  0  0  0  0
    8.3563    2.6222    1.5707 H   0  0  0  0  0
    8.3068    1.4206    0.2745 H   0  0  0  0  0
    5.9410    1.5154    0.0744 H   0  0  0  0  0
    6.2383    1.5265    1.8025 H   0  0  0  0  0
    3.7021    2.8360    1.9154 H   0  0  0  0  0
    2.3515    4.9218    0.9526 H   0  0  0  0  0
    3.4490    5.1038    2.3119 H   0  0  0  0  0
    4.3640    9.3298   -0.1877 H   0  0  0  0  0
    2.8637    7.6796    0.9114 H   0  0  0  0  0
    7.5146    8.3496   -1.5247 H   0  0  0  0  0
    5.6716    3.5172    3.0037 H   0  0  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 14  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 23  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
Naloxone(-)

>  <PubChem CID>
4425

>  <Formula>
C19H21NO4

>  <Molecular Weight>
327.380000

>  <IUPAC Name>
4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O

>  <Isomeric SMILES>
C=CCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O

>  <InChI Std. ID>
InChI=1S/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2

>  <InChI Key>
UZHSEJADLWPNLE-UHFFFAOYSA-N

