
 CHEMBL3354973

 44 47  0  0  0  0  0  0  0  0999 V2000
    3.2183    0.1188   -1.3655 C   0  0  0  0  0
    3.3679    0.6844    0.0573 C   0  0  0  0  0
    1.9606    0.9204    0.6380 C   0  0  0  0  0
    4.1030   -0.3260    0.9863 C   0  0  0  0  0
    5.2584   -0.9170    0.4000 O   0  0  0  0  0
    4.0523    1.9891    0.0167 N   0  0  0  0  0
    5.3449    2.2137   -0.3924 C   0  0  0  0  0
    6.1190    1.3175   -0.7197 O   0  0  0  0  0
    5.7316    3.6291   -0.3908 C   0  0  0  0  0
    4.9009    4.6081    0.0450 N   0  0  0  0  0
    5.6331    5.7655    0.0002 N   0  0  0  0  0
    6.8555    5.5140   -0.5532 C   0  0  0  0  0
    6.9651    4.1685   -0.7650 C   0  0  0  0  0
    8.3259    3.7097   -1.1319 C   0  0  0  0  0
    9.1415    5.0125   -1.0304 C   0  0  0  0  0
    8.1907    6.2003   -0.7382 C   0  0  0  0  0
    8.9516    6.0964   -2.0400 C   0  0  0  0  0
    5.0893    7.0230    0.3732 C   0  0  0  0  0
    4.0751    7.1584    1.3377 C   0  0  0  0  0
    3.5593    8.4294    1.6329 C   0  0  0  0  0
    4.0391    9.5558    0.9704 C   0  0  0  0  0
    5.0431    9.4355    0.0170 C   0  0  0  0  0
    5.5720    8.1764   -0.2771 C   0  0  0  0  0
    3.3915   11.1065    1.3363 Cl  0  0  0  0  0
    3.4658    5.8649    2.3145 Cl  0  0  0  0  0
    4.1859   -0.0502   -1.8490 H   0  0  0  0  0
    2.6592    0.8109   -2.0057 H   0  0  0  0  0
    2.6826   -0.8371   -1.3545 H   0  0  0  0  0
    1.3965    1.6374    0.0301 H   0  0  0  0  0
    2.0163    1.3270    1.6544 H   0  0  0  0  0
    1.3834   -0.0104    0.6774 H   0  0  0  0  0
    3.4364   -1.1560    1.2453 H   0  0  0  0  0
    4.4060    0.1569    1.9222 H   0  0  0  0  0
    5.7755   -0.1952   -0.0188 H   0  0  0  0  0
    3.5400    2.8377    0.2529 H   0  0  0  0  0
    8.7021    2.9690   -0.4203 H   0  0  0  0  0
    8.3615    3.3039   -2.1471 H   0  0  0  0  0
   10.0662    4.9295   -0.4796 H   0  0  0  0  0
    8.4457    7.0395   -0.1067 H   0  0  0  0  0
    8.3967    5.8800   -2.9466 H   0  0  0  0  0
    9.7764    6.7836   -2.1977 H   0  0  0  0  0
    2.7885    8.5414    2.3923 H   0  0  0  0  0
    5.4113   10.3128   -0.5101 H   0  0  0  0  0
    6.3256    8.1157   -1.0594 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  6  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 18  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3354973

>  <PubChem CID>
118720580

>  <Formula>
C18H19Cl2N3O2

>  <Molecular Weight>
380.269000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(CO)NC(=O)C1=NN(C2=C1CC3C2C3)C4=C(C=C(C=C4)Cl)Cl

>  <Isomeric SMILES>
CC(C)(CO)NC(=O)C1=NN(C2=C1C[C@@H]3[C@H]2C3)C4=C(C=C(C=C4)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H19Cl2N3O2/c1-18(2,8-24)21-17(25)15-12-6-9-5-11(9)16(12)23(22-15)14-4-3-10(19)7-13(14)20/h3-4,7,9,11,24H,5-6,8H2,1-2H3,(H,21,25)/t9-,11-/m1/s1

>  <InChI Key>
HMLORMULXIVAOQ-MWLCHTKSSA-N

