
 morphine

 40 44  0  0  0  0  0  0  0  0999 V2000
    0.5766   -0.2170   -0.6952 C   0  0  0  0  0
    1.1738    1.1205   -0.6379 N   0  0  0  0  0
    2.6277    1.0216   -0.8332 C   0  0  0  0  0
    3.3905    2.3202   -0.5402 C   0  0  0  0  0
    2.9570    2.9696    0.7962 C   0  0  0  0  0
    1.9770    2.0674    1.5619 C   0  0  0  0  0
    0.7651    1.8347    0.6046 C   0  0  0  0  0
    0.0326    3.1627    0.1921 C   0  0  0  0  0
    0.9160    4.3805    0.1342 C   0  0  0  0  0
    2.2492    4.2478    0.4776 C   0  0  0  0  0
    3.0847    5.3263    0.6480 C   0  0  0  0  0
    2.6423    6.6013    0.3793 C   0  0  0  0  0
    1.3222    6.7794   -0.0315 C   0  0  0  0  0
    0.4541    5.6721   -0.1399 C   0  0  0  0  0
    3.4554    7.6797    0.5350 O   0  0  0  0  0
    4.3112    4.9797    1.1470 O   0  0  0  0  0
    4.1279    3.5862    1.5986 C   0  0  0  0  0
    3.9316    3.5693    3.1419 C   0  0  0  0  0
    2.5315    3.3097    3.6312 C   0  0  0  0  0
    1.6243    2.6229    2.9203 C   0  0  0  0  0
    4.7496    2.5285    3.6911 O   0  0  0  0  0
    0.9047   -0.8452    0.1422 H   0  0  0  0  0
    0.8440   -0.7240   -1.6291 H   0  0  0  0  0
   -0.5165   -0.1536   -0.6724 H   0  0  0  0  0
    2.8317    0.7295   -1.8708 H   0  0  0  0  0
    3.0494    0.2253   -0.2046 H   0  0  0  0  0
    4.4587    2.0731   -0.5179 H   0  0  0  0  0
    3.2583    3.0055   -1.3888 H   0  0  0  0  0
    2.4433    1.0940    1.7721 H   0  0  0  0  0
    0.0190    1.2296    1.1388 H   0  0  0  0  0
   -0.4817    3.0359   -0.7692 H   0  0  0  0  0
   -0.7459    3.3590    0.9408 H   0  0  0  0  0
    0.9535    7.7802   -0.2386 H   0  0  0  0  0
   -0.5847    5.8365   -0.4163 H   0  0  0  0  0
    4.3200    7.3207    0.8107 H   0  0  0  0  0
    5.0676    3.0709    1.3632 H   0  0  0  0  0
    4.2866    4.5159    3.5649 H   0  0  0  0  0
    2.2686    3.6829    4.6173 H   0  0  0  0  0
    0.6389    2.4263    3.3337 H   0  0  0  0  0
    4.5362    2.4604    4.6372 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 32  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
morphine

>  <PubChem CID>
5288826

>  <Formula>
C17H19NO3

>  <Molecular Weight>
285.343000

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

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(C=C4)O

>  <Isomeric SMILES>
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O

>  <InChI Std. ID>
InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1

>  <InChI Key>
BQJCRHHNABKAKU-KBQPJGBKSA-N

