
 6-Acetylmorphine

 45 49  0  0  0  0  0  0  0  0999 V2000
    3.7321   -0.9973    2.6091 C   0  0  0  0  0
    4.5228   -0.4607    1.4544 C   0  0  0  0  0
    4.8693   -1.1336    0.4955 O   0  0  0  0  0
    4.8166    0.8507    1.6613 O   0  0  0  0  0
    5.5902    1.4998    0.6345 C   0  0  0  0  0
    4.9323    2.8456    0.3592 C   0  0  0  0  0
    5.5843    3.6034   -0.5517 C   0  0  0  0  0
    6.9267    4.1121   -0.0334 C   0  0  0  0  0
    7.8414    4.9070   -1.0253 C   0  0  0  0  0
    8.2532    4.0613   -2.2754 C   0  0  0  0  0
    8.6191    2.6375   -1.9403 C   0  0  0  0  0
    8.3190    2.1539   -0.6788 C   0  0  0  0  0
    7.7808    2.9328    0.4797 C   0  0  0  0  0
    7.0527    1.7303    1.1551 C   0  0  0  0  0
    7.8587    0.5279    0.8727 O   0  0  0  0  0
    8.4076    0.8153   -0.3550 C   0  0  0  0  0
    8.9240   -0.0881   -1.2537 C   0  0  0  0  0
    9.3099    0.3695   -2.5129 C   0  0  0  0  0
    9.1359    1.7253   -2.8656 C   0  0  0  0  0
    9.0223   -1.4108   -0.9553 O   0  0  0  0  0
    8.9671    3.4858    1.3080 C   0  0  0  0  0
    9.2433    4.9780    1.0336 C   0  0  0  0  0
    9.1117    5.3417   -0.3784 N   0  0  0  0  0
    9.3745    6.7621   -0.5948 C   0  0  0  0  0
    3.0068   -0.2537    2.9510 H   0  0  0  0  0
    4.4103   -1.2666    3.4212 H   0  0  0  0  0
    3.1757   -1.8813    2.2853 H   0  0  0  0  0
    5.5822    0.9111   -0.2911 H   0  0  0  0  0
    4.6963    3.3269    1.3139 H   0  0  0  0  0
    5.6890    3.1638   -1.5482 H   0  0  0  0  0
    6.6716    4.7827    0.8015 H   0  0  0  0  0
    7.2771    5.7808   -1.3786 H   0  0  0  0  0
    7.4044    4.0344   -2.9704 H   0  0  0  0  0
    9.0826    4.5420   -2.8090 H   0  0  0  0  0
    7.0330    1.8476    2.2461 H   0  0  0  0  0
    9.7082   -0.3324   -3.2405 H   0  0  0  0  0
    9.3896    2.0487   -3.8724 H   0  0  0  0  0
    8.6131   -1.5160   -0.0754 H   0  0  0  0  0
    8.7497    3.3906    2.3793 H   0  0  0  0  0
    9.8863    2.9128    1.1275 H   0  0  0  0  0
    8.5701    5.5890    1.6497 H   0  0  0  0  0
   10.2597    5.2016    1.3812 H   0  0  0  0  0
   10.3635    7.0360   -0.2117 H   0  0  0  0  0
    8.6261    7.3945   -0.1044 H   0  0  0  0  0
    9.3781    6.9954   -1.6654 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 28  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 23  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 19  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 16  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 24  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
M  END

>  <Chemical Name>
6-Acetylmorphine

>  <PubChem CID>
5462507

>  <Formula>
C19H21NO4

>  <Molecular Weight>
327.380000

>  <IUPAC Name>
[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate

>  <XlogP>
1.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3C

>  <Isomeric SMILES>
CC(=O)O[C@H]1C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C

>  <InChI Std. ID>
InChI=1S/C19H21NO4/c1-10(21)23-15-6-4-12-13-9-11-3-5-14(22)17-16(11)19(12,18(15)24-17)7-8-20(13)2/h3-6,12-13,15,18,22H,7-9H2,1-2H3/t12-,13+,15-,18-,19-/m0/s1

>  <InChI Key>
JJGYGPZNTOPXGV-SSTWWWIQSA-N

