
 naltrexone

 48 53  0  0  0  0  0  0  0  0999 V2000
    0.9208   -2.9628   -0.7960 C   0  0  0  0  0
    2.0533   -2.3316   -1.5545 C   0  0  0  0  0
    1.1283   -1.4696   -0.7288 C   0  0  0  0  0
    1.6033   -0.8422    0.5474 C   0  0  0  0  0
    1.8725    0.5933    0.4012 N   0  0  0  0  0
    2.8159    0.9059   -0.6705 C   0  0  0  0  0
    3.4006    2.3300   -0.6738 C   0  0  0  0  0
    3.4995    2.9887    0.7312 C   0  0  0  0  0
    4.5766    4.0600    0.8840 C   0  0  0  0  0
    5.8905    3.2934    0.7149 C   0  0  0  0  0
    6.7791    3.6355   -0.0613 O   0  0  0  0  0
    6.0616    2.0980    1.6689 C   0  0  0  0  0
    4.8215    1.1699    1.7699 C   0  0  0  0  0
    3.5029    1.9689    1.8581 C   0  0  0  0  0
    2.1265    1.2321    1.7123 C   0  0  0  0  0
    0.9212    2.2469    1.9613 C   0  0  0  0  0
    1.1163    3.6184    1.3561 C   0  0  0  0  0
    2.3626    3.9236    0.8554 C   0  0  0  0  0
    2.7661    5.1754    0.4281 C   0  0  0  0  0
    1.8571    6.2001    0.4016 C   0  0  0  0  0
    0.5577    5.9421    0.8573 C   0  0  0  0  0
    0.1914    4.6614    1.3503 C   0  0  0  0  0
    2.1972    7.4469   -0.0168 O   0  0  0  0  0
    4.1205    5.1992    0.1269 O   0  0  0  0  0
    3.5684    2.6161    3.1434 O   0  0  0  0  0
    1.1606   -3.5618    0.0750 H   0  0  0  0  0
    0.0736   -3.3303   -1.3648 H   0  0  0  0  0
    1.9726   -2.2712   -2.6338 H   0  0  0  0  0
    3.0611   -2.5110   -1.1972 H   0  0  0  0  0
    0.3895   -0.8599   -1.2387 H   0  0  0  0  0
    2.4910   -1.3607    0.9322 H   0  0  0  0  0
    0.8024   -0.9813    1.2846 H   0  0  0  0  0
    2.3190    0.7633   -1.6387 H   0  0  0  0  0
    3.6440    0.1884   -0.6730 H   0  0  0  0  0
    4.3921    2.2679   -1.1388 H   0  0  0  0  0
    2.8007    2.9448   -1.3596 H   0  0  0  0  0
    4.6567    4.4390    1.9182 H   0  0  0  0  0
    6.2992    2.5087    2.6570 H   0  0  0  0  0
    6.9254    1.5096    1.3404 H   0  0  0  0  0
    4.8440    0.4863    0.9215 H   0  0  0  0  0
    4.9374    0.5427    2.6629 H   0  0  0  0  0
    2.0610    0.4886    2.5189 H   0  0  0  0  0
   -0.0198    1.8131    1.6008 H   0  0  0  0  0
    0.8157    2.3791    3.0462 H   0  0  0  0  0
   -0.1741    6.7463    0.8602 H   0  0  0  0  0
   -0.8130    4.5093    1.7377 H   0  0  0  0  0
    3.1360    7.3948   -0.2789 H   0  0  0  0  0
    3.3626    1.9575    3.8310 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 15  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 24  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 25  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 22  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 25 48  1  0  0  0
M  END

>  <Chemical Name>
naltrexone

>  <PubChem CID>
5360515

>  <Formula>
C20H23NO4

>  <Molecular Weight>
341.407000

>  <IUPAC Name>
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one

>  <XlogP>
1.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1CN2CCC34C5C(=O)CCC3(C2CC6=C4C(=C(C=C6)O)O5)O

>  <Isomeric SMILES>
C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O

>  <InChI Std. ID>
InChI=1S/C20H23NO4/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)25-18)7-8-21(15)10-11-1-2-11/h3-4,11,15,18,22,24H,1-2,5-10H2/t15-,18+,19+,20-/m1/s1

>  <InChI Key>
DQCKKXVULJGBQN-XFWGSAIBSA-N

