
 SMR000471067

 67 72  0  0  0  0  0  0  0  0999 V2000
    2.4214   -1.1503   -0.1692 C   0  0  0  0  0
    1.3325   -0.1206    0.0922 C   0  0  0  0  0
    1.8739    1.2234    0.2053 N   0  0  0  0  0
    2.5453    1.6621    1.3090 C   0  0  0  0  0
    2.7818    1.0137    2.3165 O   0  0  0  0  0
    2.9976    3.0713    1.0775 C   0  0  0  0  0
    2.4290    3.4401   -0.3050 C   0  0  0  0  0
    1.7748    2.1688   -0.7737 C   0  0  0  0  0
    1.2346    2.0304   -1.8595 O   0  0  0  0  0
    3.6156    3.9400   -1.1387 C   0  0  0  0  0
    3.4785    5.4111   -1.5233 C   0  0  0  0  0
    2.5011    5.8214   -2.1388 O   0  0  0  0  0
    4.6035    6.0915   -1.0934 N   0  0  0  0  0
    5.3237    5.2732   -0.2328 C   0  0  0  0  0
    6.2824    5.5613    0.4660 O   0  0  0  0  0
    4.7092    4.0234   -0.2005 N   0  0  0  0  0
    4.5238    3.1402    0.9450 C   0  0  0  0  0
    5.2025    3.4848    2.2509 C   0  0  0  0  0
    4.9093    4.6560    2.9672 C   0  0  0  0  0
    5.5263    4.9224    4.1930 C   0  0  0  0  0
    6.4343    4.0140    4.7441 C   0  0  0  0  0
    6.7373    2.8483    4.0358 C   0  0  0  0  0
    6.1263    2.5857    2.8062 C   0  0  0  0  0
    7.1175    4.3205    6.0432 C   0  0  0  0  0
    4.9118    7.4602   -1.3903 C   0  0  0  0  0
    4.0773    8.2469   -2.2016 C   0  0  0  0  0
    4.3777    9.5835   -2.4939 C   0  0  0  0  0
    5.5285   10.1716   -1.9854 C   0  0  0  0  0
    6.3892    9.4244   -1.1837 C   0  0  0  0  0
    6.0779    8.0805   -0.9040 C   0  0  0  0  0
    7.6459   10.0482   -0.6495 C   0  0  0  0  0
    3.9705    3.1071   -2.3977 C   0  0  0  0  0
    5.1631    3.5885   -3.1992 C   0  0  0  0  0
    6.4605    3.1696   -2.8771 C   0  0  0  0  0
    7.5551    3.6417   -3.6030 C   0  0  0  0  0
    7.3649    4.5365   -4.6541 C   0  0  0  0  0
    6.0794    4.9587   -4.9839 C   0  0  0  0  0
    4.9830    4.4849   -4.2634 C   0  0  0  0  0
    1.9845   -2.1492   -0.2646 H   0  0  0  0  0
    3.1478   -1.1767    0.6498 H   0  0  0  0  0
    2.9666   -0.9213   -1.0905 H   0  0  0  0  0
    0.8195   -0.3635    1.0293 H   0  0  0  0  0
    0.5973   -0.1505   -0.7187 H   0  0  0  0  0
    2.5740    3.7263    1.8459 H   0  0  0  0  0
    1.6430    4.1965   -0.1914 H   0  0  0  0  0
    4.9020    2.1671    0.6007 H   0  0  0  0  0
    4.2165    5.3927    2.5683 H   0  0  0  0  0
    5.2978    5.8507    4.7118 H   0  0  0  0  0
    7.4516    2.1325    4.4361 H   0  0  0  0  0
    6.3784    1.6616    2.2904 H   0  0  0  0  0
    7.4926    3.4076    6.5177 H   0  0  0  0  0
    6.4195    4.7886    6.7452 H   0  0  0  0  0
    7.9602    4.9974    5.8725 H   0  0  0  0  0
    3.1648    7.8583   -2.6411 H   0  0  0  0  0
    3.7060   10.1612   -3.1243 H   0  0  0  0  0
    5.7531   11.2092   -2.2206 H   0  0  0  0  0
    6.7933    7.5352   -0.2959 H   0  0  0  0  0
    8.1610    9.3821    0.0505 H   0  0  0  0  0
    7.4106   10.9731   -0.1127 H   0  0  0  0  0
    8.3323   10.2735   -1.4717 H   0  0  0  0  0
    3.1121    3.0841   -3.0808 H   0  0  0  0  0
    4.1626    2.0640   -2.1119 H   0  0  0  0  0
    6.6330    2.4802   -2.0538 H   0  0  0  0  0
    8.5594    3.3155   -3.3446 H   0  0  0  0  0
    8.2190    4.9068   -5.2150 H   0  0  0  0  0
    5.9300    5.6598   -5.8010 H   0  0  0  0  0
    3.9865    4.8295   -4.5360 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 45  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 10 32  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 25  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 50  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 31  1  0  0  0
 30 57  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 63  1  0  0  0
 35 36  2  0  0  0
 35 64  1  0  0  0
 36 37  1  0  0  0
 36 65  1  0  0  0
 37 38  2  0  0  0
 37 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
SMR000471067

>  <PubChem CID>
24790405

>  <Formula>
C31H29N3O4

>  <Molecular Weight>
507.590000

>  <IUPAC Name>
(5S,5aR,8aS,8bR)-8b-benzyl-7-ethyl-2-(3-methylphenyl)-5-(4-methylphenyl)-5a,8a-dihydro-5H-pyrrolo[1,2]pyrrolo[4,5-a]imidazole-1,3,6,8-tetrone

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C(=O)C2C(C1=O)C3(C(=O)N(C(=O)N3C2C4=CC=C(C=C4)C)C5=CC=CC(=C5)C)CC6=CC=CC=C6

>  <Isomeric SMILES>
CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@]3(C(=O)N(C(=O)N3[C@@H]2C4=CC=C(C=C4)C)C5=CC=CC(=C5)C)CC6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C31H29N3O4/c1-4-32-27(35)24-25(28(32)36)31(18-21-10-6-5-7-11-21)29(37)33(23-12-8-9-20(3)17-23)30(38)34(31)26(24)22-15-13-19(2)14-16-22/h5-17,24-26H,4,18H2,1-3H3/t24-,25-,26-,31-/m1/s1

>  <InChI Key>
ACSYJSLKMGJKCX-YSRRZRNESA-N

