
 Hydromorphine

 42 46  0  0  0  0  0  0  0  0999 V2000
    0.6847   -0.3009   -0.5318 C   0  0  0  0  0
    1.2514    1.0449   -0.5455 N   0  0  0  0  0
    2.7072    0.9984   -0.6339 C   0  0  0  0  0
    3.3732    2.3513   -0.3961 C   0  0  0  0  0
    2.8407    3.0862    0.8585 C   0  0  0  0  0
    1.7199    2.3542    1.5972 C   0  0  0  0  0
    0.7010    1.9053    0.5188 C   0  0  0  0  0
    0.0667    3.1924   -0.1714 C   0  0  0  0  0
    0.9113    4.4500   -0.0871 C   0  0  0  0  0
    2.1928    4.3503    0.4384 C   0  0  0  0  0
    2.9734    5.4327    0.7598 C   0  0  0  0  0
    2.5343    6.6978    0.4598 C   0  0  0  0  0
    1.2790    6.8556   -0.1352 C   0  0  0  0  0
    0.4602    5.7324   -0.3970 C   0  0  0  0  0
    3.2837    7.7949    0.7591 O   0  0  0  0  0
    4.1177    5.0924    1.4337 O   0  0  0  0  0
    3.9705    3.6529    1.7378 C   0  0  0  0  0
    3.7276    3.4555    3.2499 C   0  0  0  0  0
    3.0936    2.1088    3.6618 C   0  0  0  0  0
    2.3174    1.3536    2.5709 C   0  0  0  0  0
    4.9855    3.5801    3.9336 O   0  0  0  0  0
    0.9367   -0.8403    0.3886 H   0  0  0  0  0
    1.0502   -0.8844   -1.3840 H   0  0  0  0  0
   -0.4056   -0.2622   -0.6256 H   0  0  0  0  0
    2.9936    0.6471   -1.6329 H   0  0  0  0  0
    3.1237    0.2644    0.0634 H   0  0  0  0  0
    4.4535    2.1740   -0.3187 H   0  0  0  0  0
    3.2448    2.9640   -1.3005 H   0  0  0  0  0
    1.1598    3.0533    2.2443 H   0  0  0  0  0
   -0.1259    1.3853    1.0206 H   0  0  0  0  0
   -0.1839    2.9905   -1.2207 H   0  0  0  0  0
   -0.8797    3.4000    0.3453 H   0  0  0  0  0
    0.9160    7.8532   -0.3670 H   0  0  0  0  0
   -0.5337    5.8824   -0.8123 H   0  0  0  0  0
    4.1043    7.4501    1.1572 H   0  0  0  0  0
    4.9382    3.2025    1.4875 H   0  0  0  0  0
    3.1033    4.2806    3.6210 H   0  0  0  0  0
    3.8380    1.4345    4.1095 H   0  0  0  0  0
    2.3890    2.3297    4.4816 H   0  0  0  0  0
    1.5299    0.7459    3.0323 H   0  0  0  0  0
    3.0039    0.6589    2.0848 H   0  0  0  0  0
    4.8075    3.5445    4.8903 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  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
Hydromorphine

>  <PubChem CID>
273032

>  <Formula>
C17H21NO3

>  <Molecular Weight>
287.359000

>  <IUPAC Name>
3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O

>  <Isomeric SMILES>
CN1CCC23C4C1CC5=C2C(=C(C=C5)O)OC3C(CC4)O

>  <InChI Std. ID>
InChI=1S/C17H21NO3/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/h2,4,10-11,13,16,19-20H,3,5-8H2,1H3

>  <InChI Key>
IJVCSMSMFSCRME-UHFFFAOYSA-N

