
 CHEMBL1916222

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.3301    7.0339    6.4362 C   0  0  0  0  0
    4.0725    7.2323    5.6097 C   0  0  0  0  0
    4.3489    6.9921    4.2235 O   0  0  0  0  0
    4.2966    5.6914    3.8224 C   0  0  0  0  0
    4.0005    4.7643    4.5694 O   0  0  0  0  0
    4.6387    5.5310    2.4839 N   0  0  0  0  0
    4.9427    4.1742    2.0491 C   0  0  0  0  0
    4.8856    4.0082    0.5351 C   0  0  0  0  0
    5.7696    5.0428   -0.1914 C   0  0  0  0  0
    5.2178    6.4231    0.2339 C   0  0  0  0  0
    5.2737    6.6217    1.7467 C   0  0  0  0  0
    7.2099    4.8981    0.1028 N   0  0  0  0  0
    7.7867    3.5776   -0.1573 C   0  0  0  0  0
    8.9372    3.7211   -1.1436 C   0  0  0  0  0
    8.6158    3.2077   -2.5472 C   0  0  0  0  0
    8.5229    4.3717   -3.4006 N   0  0  0  0  0
    9.1599    5.5120   -2.7742 C   0  0  0  0  0
    9.1809    5.2178   -1.2792 C   0  0  0  0  0
    8.0558    5.9116   -0.5270 C   0  0  0  0  0
    8.0448    4.2324   -4.7030 C   0  0  0  0  0
    7.6473    3.1501   -5.1304 O   0  0  0  0  0
    7.9710    5.4282   -5.6008 C   0  0  0  0  0
    9.0748    6.2873   -5.7132 C   0  0  0  0  0
    9.0015    7.4560   -6.4709 C   0  0  0  0  0
    7.8400    7.7526   -7.1728 C   0  0  0  0  0
    6.7665    6.8629   -7.1471 C   0  0  0  0  0
    6.8176    5.6883   -6.3737 C   0  0  0  0  0
    5.6582    4.7309   -6.4516 C   0  0  0  0  0
    5.1509    7.2933    7.4833 H   0  0  0  0  0
    6.1455    7.6553    6.0516 H   0  0  0  0  0
    5.6729    5.9955    6.3888 H   0  0  0  0  0
    3.7401    8.2723    5.6924 H   0  0  0  0  0
    3.2499    6.6031    5.9679 H   0  0  0  0  0
    4.2350    3.4766    2.5117 H   0  0  0  0  0
    5.9382    3.9198    2.4326 H   0  0  0  0  0
    5.1450    2.9797    0.2668 H   0  0  0  0  0
    3.8467    4.1432    0.2032 H   0  0  0  0  0
    5.6181    4.9260   -1.2729 H   0  0  0  0  0
    5.7374    7.2499   -0.2611 H   0  0  0  0  0
    4.1720    6.4975   -0.0943 H   0  0  0  0  0
    6.3103    6.6984    2.0956 H   0  0  0  0  0
    4.7810    7.5691    1.9920 H   0  0  0  0  0
    7.0694    2.8278   -0.5000 H   0  0  0  0  0
    8.1835    3.2062    0.7959 H   0  0  0  0  0
    9.8240    3.2044   -0.7572 H   0  0  0  0  0
    9.4455    2.5966   -2.9231 H   0  0  0  0  0
    7.7041    2.6052   -2.6091 H   0  0  0  0  0
   10.1922    5.5468   -3.1379 H   0  0  0  0  0
    8.6597    6.4477   -3.0372 H   0  0  0  0  0
   10.1446    5.5090   -0.8445 H   0  0  0  0  0
    8.4832    6.5381    0.2659 H   0  0  0  0  0
    7.5070    6.5868   -1.1902 H   0  0  0  0  0
   10.0129    6.0495   -5.2238 H   0  0  0  0  0
    9.8551    8.1267   -6.5201 H   0  0  0  0  0
    7.7785    8.6617   -7.7659 H   0  0  0  0  0
    5.8849    7.0891   -7.7446 H   0  0  0  0  0
    5.9572    3.8246   -6.9888 H   0  0  0  0  0
    4.8172    5.1668   -7.0022 H   0  0  0  0  0
    5.2923    4.4712   -5.4550 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
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 14 18  1  0  0  0
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 23 24  1  0  0  0
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 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916222

>  <PubChem CID>
57396363

>  <Formula>
C22H31N3O3

>  <Molecular Weight>
385.508000

>  <IUPAC Name>
ethyl 4-[(3aS,6aR)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)N2CC3CN(CC3C2)C(=O)C4=CC=CC=C4C

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)N2C[C@@H]3CN(C[C@@H]3C2)C(=O)C4=CC=CC=C4C

>  <InChI Std. ID>
InChI=1S/C22H31N3O3/c1-3-28-22(27)23-10-8-19(9-11-23)24-12-17-14-25(15-18(17)13-24)21(26)20-7-5-4-6-16(20)2/h4-7,17-19H,3,8-15H2,1-2H3/t17-,18+

>  <InChI Key>
AEEXMFJFLATESA-HDICACEKSA-N

