
 CHEMBL93759

 50 52  0  0  0  0  0  0  0  0999 V2000
    0.9633    1.1725   -0.6371 C   0  0  0  0  0
   -0.5082    1.5531   -0.5200 C   0  0  0  0  0
   -1.3358    0.4911   -0.9973 O   0  0  0  0  0
   -1.1486   -0.7097   -0.2465 C   0  0  0  0  0
    0.2980   -1.1802   -0.3440 C   0  0  0  0  0
    1.2754   -0.1029    0.1798 C   0  0  0  0  0
    1.1679    0.1200    1.6482 N   0  0  0  0  0
    1.4116   -1.0935    2.4637 C   0  0  0  0  0
    2.8688   -1.5960    2.4646 C   0  0  0  0  0
    3.8492   -0.5372    2.7409 N   0  0  0  0  0
    3.5859    0.7604    2.1128 C   0  0  0  0  0
    2.0992    1.1570    2.1615 C   0  0  0  0  0
    5.1625   -0.8046    3.1192 C   0  0  0  0  0
    6.0579    0.0361    3.0258 O   0  0  0  0  0
    5.4379   -2.1802    3.6947 C   0  0  0  0  0
    6.9204   -2.3891    3.9965 C   0  0  0  0  0
    7.1512   -3.7806    4.5497 C   0  0  0  0  0
    6.2721   -4.3978    5.1486 O   0  0  0  0  0
    8.4786   -4.4273    4.3460 C   0  0  0  0  0
    8.5564   -5.8236    4.4473 C   0  0  0  0  0
    9.7687   -6.4816    4.2279 C   0  0  0  0  0
   10.9080   -5.7423    3.9166 C   0  0  0  0  0
   10.8457   -4.3522    3.8320 C   0  0  0  0  0
    9.6320   -3.6904    4.0484 C   0  0  0  0  0
   12.3991   -6.5510    3.6339 Cl  0  0  0  0  0
    1.1847    0.9616   -1.6925 H   0  0  0  0  0
    1.6032    2.0155   -0.3638 H   0  0  0  0  0
   -0.7126    2.4316   -1.1405 H   0  0  0  0  0
   -0.7892    1.8059    0.5087 H   0  0  0  0  0
   -1.4604   -0.5480    0.7915 H   0  0  0  0  0
   -1.8120   -1.4686   -0.6738 H   0  0  0  0  0
    0.4268   -2.1436    0.1562 H   0  0  0  0  0
    0.5320   -1.3614   -1.4023 H   0  0  0  0  0
    2.2921   -0.4263   -0.0731 H   0  0  0  0  0
    0.7356   -1.9088    2.1903 H   0  0  0  0  0
    1.1358   -0.8543    3.5003 H   0  0  0  0  0
    2.9600   -2.3912    3.2099 H   0  0  0  0  0
    3.1276   -2.0285    1.4910 H   0  0  0  0  0
    4.1789    1.5338    2.6144 H   0  0  0  0  0
    3.9411    0.7033    1.0772 H   0  0  0  0  0
    1.8309    1.3533    3.2092 H   0  0  0  0  0
    1.9497    2.1184    1.6628 H   0  0  0  0  0
    5.1160   -2.9437    2.9777 H   0  0  0  0  0
    4.8484   -2.2866    4.6131 H   0  0  0  0  0
    7.2775   -1.6586    4.7309 H   0  0  0  0  0
    7.4883   -2.2597    3.0682 H   0  0  0  0  0
    7.6686   -6.4069    4.6886 H   0  0  0  0  0
    9.8140   -7.5651    4.2988 H   0  0  0  0  0
   11.7386   -3.7769    3.5973 H   0  0  0  0  0
    9.6133   -2.6055    3.9879 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL93759

>  <PubChem CID>
9969081

>  <Formula>
C19H25ClN2O3

>  <Molecular Weight>
364.870000

>  <IUPAC Name>
1-(4-chlorophenyl)-4-[4-(oxan-4-yl)piperazin-1-yl]butane-1,4-dione

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COCCC1N2CCN(CC2)C(=O)CCC(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1COCCC1N2CCN(CC2)C(=O)CCC(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H25ClN2O3/c20-16-3-1-15(2-4-16)18(23)5-6-19(24)22-11-9-21(10-12-22)17-7-13-25-14-8-17/h1-4,17H,5-14H2

>  <InChI Key>
ABTOQRNLTAAXKR-UHFFFAOYSA-N

