
 CHEMBL220182

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.4950   -0.1596    2.6977 C   0  0  0  0  0
    4.3822   -0.7646    1.3031 C   0  0  0  0  0
    5.2447   -0.0198    0.2643 C   0  0  0  0  0
    5.1916   -0.6883   -1.1032 C   0  0  0  0  0
    3.9698   -0.9042   -1.7702 C   0  0  0  0  0
    3.9956   -1.5020   -3.0132 C   0  0  0  0  0
    5.1717   -1.8863   -3.6095 C   0  0  0  0  0
    6.3894   -1.6900   -2.9977 C   0  0  0  0  0
    6.3963   -1.0820   -1.7364 C   0  0  0  0  0
    4.9742   -2.4538   -4.8291 O   0  0  0  0  0
    3.5373   -2.3797   -4.9335 C   0  0  0  0  0
    2.9082   -1.7759   -3.7832 O   0  0  0  0  0
    4.7657    1.3543    0.1239 N   0  0  0  0  0
    5.5120    2.4396    0.1662 C   0  0  0  0  0
    5.3438    3.7986    0.0182 C   0  0  0  0  0
    6.7575    4.0632    0.3725 C   0  0  0  0  0
    7.4815    5.0141    0.5667 O   0  0  0  0  0
    6.9633    2.5981    0.4457 C   0  0  0  0  0
    7.9280    1.9218    0.7006 O   0  0  0  0  0
    4.4178    4.6988   -0.2353 N   0  0  0  0  0
    3.0665    4.5325   -0.6226 C   0  0  0  0  0
    2.6009    3.4062   -1.3092 C   0  0  0  0  0
    1.2404    3.2360   -1.5721 C   0  0  0  0  0
    0.3235    4.1865   -1.1279 C   0  0  0  0  0
    0.7657    5.3333   -0.4551 C   0  0  0  0  0
    2.1379    5.5279   -0.2617 C   0  0  0  0  0
    2.6596    6.6923    0.2537 O   0  0  0  0  0
   -0.2651    6.3175   -0.0600 C   0  0  0  0  0
   -1.0182    6.7036   -0.9531 O   0  0  0  0  0
   -0.3623    6.7592    1.2609 N   0  0  0  0  0
    0.3157    6.1626    2.4066 C   0  0  0  0  0
   -1.4614    7.6553    1.5942 C   0  0  0  0  0
    3.9137   -0.7508    3.4122 H   0  0  0  0  0
    4.1064    0.8635    2.7206 H   0  0  0  0  0
    5.5355   -0.1414    3.0363 H   0  0  0  0  0
    3.3242   -0.7627    1.0133 H   0  0  0  0  0
    4.6939   -1.8158    1.3502 H   0  0  0  0  0
    6.2784   -0.0390    0.6284 H   0  0  0  0  0
    3.0214   -0.6087   -1.3363 H   0  0  0  0  0
    7.3119   -1.9925   -3.4808 H   0  0  0  0  0
    7.3530   -0.9101   -1.2441 H   0  0  0  0  0
    3.2797   -1.7921   -5.8224 H   0  0  0  0  0
    3.1414   -3.3944   -5.0567 H   0  0  0  0  0
    3.7606    1.4167   -0.0156 H   0  0  0  0  0
    4.5788    5.6844    0.0027 H   0  0  0  0  0
    3.3017    2.6737   -1.7008 H   0  0  0  0  0
    0.8991    2.3686   -2.1322 H   0  0  0  0  0
   -0.7368    4.0504   -1.3329 H   0  0  0  0  0
    2.0593    7.4188    0.0006 H   0  0  0  0  0
    1.1604    5.5340    2.1325 H   0  0  0  0  0
   -0.4045    5.5445    2.9517 H   0  0  0  0  0
    0.6677    6.9658    3.0621 H   0  0  0  0  0
   -1.9047    8.1147    0.7071 H   0  0  0  0  0
   -1.0903    8.4474    2.2509 H   0  0  0  0  0
   -2.2349    7.0819    2.1153 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3 13  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7 10  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 42  1  0  0  0
 11 43  1  0  0  0
 13 14  1  0  0  0
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 14 18  1  0  0  0
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 15 16  1  0  0  0
 15 20  1  0  0  0
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 16 17  2  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
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 21 26  1  0  0  0
 21 22  2  0  0  0
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 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL220182

>  <PubChem CID>
16098480

>  <Formula>
C23H23N3O6

>  <Molecular Weight>
437.452000

>  <IUPAC Name>
3-[[2-[[(1R)-1-(1,3-benzodioxol-5-yl)propyl]amino]-3,4-dioxocyclobuten-1-yl]amino]-2-hydroxy-N,N-dimethylbenzamide

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(C1=CC2=C(C=C1)OCO2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <Isomeric SMILES>
CC[C@H](C1=CC2=C(C=C1)OCO2)NC3=C(C(=O)C3=O)NC4=CC=CC(=C4O)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C23H23N3O6/c1-4-14(12-8-9-16-17(10-12)32-11-31-16)24-18-19(22(29)21(18)28)25-15-7-5-6-13(20(15)27)23(30)26(2)3/h5-10,14,24-25,27H,4,11H2,1-3H3/t14-/m1/s1

>  <InChI Key>
ARPPAIXHGDGLEQ-CQSZACIVSA-N

