
 CHEMBL96792

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.0611   -1.0533   -0.1486 C   0  0  0  0  0
    3.2060   -0.5230   -0.8101 O   0  0  0  0  0
    3.3121    0.8399   -0.9353 C   0  0  0  0  0
    2.2934    1.7270   -0.5472 C   0  0  0  0  0
    2.4413    3.1129   -0.6782 C   0  0  0  0  0
    3.6286    3.6089   -1.2393 C   0  0  0  0  0
    4.6513    2.7447   -1.6293 C   0  0  0  0  0
    4.5054    1.3563   -1.4814 C   0  0  0  0  0
    5.6680    0.5172   -1.9203 C   0  0  0  0  0
    6.7720    1.0286   -2.0882 O   0  0  0  0  0
    5.4251   -0.8134   -2.1534 N   0  0  0  0  0
    6.4381   -1.7225   -2.6568 C   0  0  0  0  0
    6.0043   -3.1812   -2.4977 C   0  0  0  0  0
    6.3492   -3.8289   -3.8258 C   0  0  0  0  0
    6.1234   -2.7563   -4.7898 N   0  0  0  0  0
    6.7045   -1.5604   -4.1624 C   0  0  0  0  0
    3.8658    5.3100   -1.4592 Cl  0  0  0  0  0
    1.4477    4.0358   -0.2688 N   0  0  0  0  0
    0.2763    3.7712    0.4055 C   0  0  0  0  0
   -0.1246    2.6859    0.7967 O   0  0  0  0  0
   -0.5191    5.0043    0.6811 C   0  0  0  0  0
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   -0.4688    5.6269    2.0580 C   0  0  0  0  0
    1.1612   -0.9009   -0.7528 H   0  0  0  0  0
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    4.4651   -1.1368   -2.0888 H   0  0  0  0  0
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    4.9257   -3.2639   -2.3124 H   0  0  0  0  0
    6.5191   -3.6679   -1.6631 H   0  0  0  0  0
    7.3974   -4.1495   -3.8426 H   0  0  0  0  0
    5.7167   -4.6967   -4.0336 H   0  0  0  0  0
    6.5900   -2.9550   -5.6733 H   0  0  0  0  0
    7.7861   -1.5483   -4.3453 H   0  0  0  0  0
    6.2755   -0.6487   -4.5885 H   0  0  0  0  0
    1.6652    5.0111   -0.4478 H   0  0  0  0  0
   -0.5950    5.6849   -0.1619 H   0  0  0  0  0
   -1.9982    4.0096    2.0417 H   0  0  0  0  0
   -2.5758    5.5814    1.3341 H   0  0  0  0  0
   -0.4674    6.7080    2.1315 H   0  0  0  0  0
    0.1023    5.1276    2.8338 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 12 16  1  0  0  0
 12 13  1  0  0  0
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 23 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL96792

>  <PubChem CID>
10830804

>  <Formula>
C16H20ClN3O3

>  <Molecular Weight>
337.804000

>  <IUPAC Name>
5-chloro-4-(cyclopropanecarbonylamino)-2-methoxy-N-[(3S)-pyrrolidin-3-yl]benzamide

>  <XlogP>
1.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCNC2)Cl)NC(=O)C3CC3

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)N[C@H]2CCNC2)Cl)NC(=O)C3CC3

>  <InChI Std. ID>
InChI=1S/C16H20ClN3O3/c1-23-14-7-13(20-15(21)9-2-3-9)12(17)6-11(14)16(22)19-10-4-5-18-8-10/h6-7,9-10,18H,2-5,8H2,1H3,(H,19,22)(H,20,21)/t10-/m0/s1

>  <InChI Key>
BPOPGHCAIIZXBN-JTQLQIEISA-N

