
 AC1MEYUL

 43 47  0  0  0  0  0  0  0  0999 V2000
    3.3756   -4.2363   -4.4584 C   0  0  0  0  0
    4.6089   -3.7639   -4.0205 C   0  0  0  0  0
    4.6788   -2.9179   -2.9077 C   0  0  0  0  0
    3.5185   -2.5157   -2.2204 C   0  0  0  0  0
    2.2856   -2.9833   -2.7014 C   0  0  0  0  0
    2.2137   -3.8495   -3.7967 C   0  0  0  0  0
    3.6016   -1.5964   -1.0560 C   0  0  0  0  0
    4.3504   -0.4069   -1.1982 C   0  0  0  0  0
    4.4042    0.5596   -0.1902 C   0  0  0  0  0
    3.6802    0.3737    0.9797 C   0  0  0  0  0
    2.9217   -0.7843    1.1479 C   0  0  0  0  0
    2.8968   -1.7876    0.1624 C   0  0  0  0  0
    2.1825   -2.9848    0.4404 N   0  0  0  0  0
    2.7603   -4.2301    0.3563 C   0  0  0  0  0
    3.9276   -4.5204    0.1136 O   0  0  0  0  0
    1.7512   -5.2583    0.7604 C   0  0  0  0  0
    1.2480   -6.0389   -0.4496 C   0  0  0  0  0
    0.2579   -7.0605    0.0290 C   0  0  0  0  0
   -0.8325   -6.3761    0.4063 C   0  0  0  0  0
   -0.5324   -4.9136    0.1455 C   0  0  0  0  0
    0.5084   -4.4497    1.1847 C   0  0  0  0  0
    0.9408   -3.0243    1.0305 C   0  0  0  0  0
    0.2280   -2.0881    1.3809 O   0  0  0  0  0
    0.3193   -5.0800   -1.0236 O   0  0  0  0  0
   -1.7663   -4.0579   -0.1525 C   0  0  0  0  0
   -1.4609   -2.7417   -0.6049 O   0  0  0  0  0
    3.3193   -4.9028   -5.3142 H   0  0  0  0  0
    5.5186   -4.0545   -4.5368 H   0  0  0  0  0
    5.6593   -2.5813   -2.5732 H   0  0  0  0  0
    1.3527   -2.6799   -2.2286 H   0  0  0  0  0
    1.2462   -4.2177   -4.1285 H   0  0  0  0  0
    4.8911   -0.2101   -2.1239 H   0  0  0  0  0
    4.9940    1.4609   -0.3326 H   0  0  0  0  0
    3.7091    1.1281    1.7647 H   0  0  0  0  0
    2.3847   -0.9080    2.0845 H   0  0  0  0  0
    2.1507   -5.8797    1.5691 H   0  0  0  0  0
    1.9755   -6.3755   -1.1896 H   0  0  0  0  0
    0.4231   -8.1238    0.0994 H   0  0  0  0  0
   -1.7328   -6.7788    0.8443 H   0  0  0  0  0
    0.2114   -4.6397    2.2193 H   0  0  0  0  0
   -2.4145   -3.9808    0.7274 H   0  0  0  0  0
   -2.3501   -4.5228   -0.9548 H   0  0  0  0  0
   -1.1823   -2.2047    0.1660 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 22  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  1  0  0  0
 17 24  1  0  0  0
 17 37  1  0  0  0
 18 19  2  0  0  0
 18 38  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 25 26  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
AC1MEYUL

>  <PubChem CID>
2911166

>  <Formula>
C21H17NO4

>  <Molecular Weight>
347.370000

>  <IUPAC Name>
7-(hydroxymethyl)-2-(2-phenylphenyl)-4,7a-dihydro-3aH-octahydro-1H-4,7-epoxyisoindole-1,3-dione

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2N3C(=O)C4C5C=CC(C4C3=O)(O5)CO

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=CC=CC=C2N3C(=O)C4C5C=CC(C4C3=O)(O5)CO

>  <InChI Std. ID>
InChI=1S/C21H17NO4/c23-12-21-11-10-16(26-21)17-18(21)20(25)22(19(17)24)15-9-5-4-8-14(15)13-6-2-1-3-7-13/h1-11,16-18,23H,12H2

>  <InChI Key>
DLLDGCMBIXQKEZ-UHFFFAOYSA-N

