
 CHEMBL404874

 51 52  0  0  0  0  0  0  0  0999 V2000
    3.6322   -2.3869   -0.9021 C   0  0  0  0  0
    3.5735   -1.1637    0.0079 C   0  0  0  0  0
    4.2103    0.0226   -0.5830 N   0  0  0  0  0
    4.2772    1.1169    0.4206 C   0  0  0  0  0
    4.9112    2.4164   -0.1359 C   0  0  0  0  0
    4.1847    2.8617   -1.3489 N   0  0  0  0  0
    4.1162    1.7939   -2.3660 C   0  0  0  0  0
    3.4733    0.5208   -1.7687 C   0  0  0  0  0
    4.5601    4.1496   -1.7789 C   0  0  0  0  0
    4.0864    5.3146   -1.1319 C   0  0  0  0  0
    4.4555    6.6004   -1.5621 C   0  0  0  0  0
    5.3001    6.7654   -2.6572 C   0  0  0  0  0
    5.7741    5.6262   -3.3109 C   0  0  0  0  0
    5.4133    4.3440   -2.8767 C   0  0  0  0  0
    5.7010    8.0139   -3.1735 N   0  0  0  0  0
    5.3979    9.2682   -2.6745 C   0  0  0  0  0
    4.7605    9.5110   -1.6562 O   0  0  0  0  0
    5.9346   10.4022   -3.5375 C   0  0  0  0  0
    4.9755   10.8792   -4.6542 C   0  0  0  0  0
    4.7651    9.7920   -5.7205 C   0  0  0  0  0
    3.6114   11.2926   -4.0757 C   0  0  0  0  0
    5.6083   12.1099   -5.3338 C   0  0  0  0  0
    2.9629    5.2232    0.1900 Cl  0  0  0  0  0
    3.2834   -3.2723   -0.3603 H   0  0  0  0  0
    4.6558   -2.5819   -1.2388 H   0  0  0  0  0
    2.9928   -2.2715   -1.7826 H   0  0  0  0  0
    4.1044   -1.4274    0.9314 H   0  0  0  0  0
    2.5312   -0.9613    0.2840 H   0  0  0  0  0
    4.8770    0.7881    1.2778 H   0  0  0  0  0
    3.2695    1.3466    0.7931 H   0  0  0  0  0
    4.8846    3.1744    0.6546 H   0  0  0  0  0
    5.9665    2.2348   -0.3795 H   0  0  0  0  0
    3.5103    2.1234   -3.2186 H   0  0  0  0  0
    5.1189    1.5377   -2.7316 H   0  0  0  0  0
    2.4280    0.7321   -1.5075 H   0  0  0  0  0
    3.4722   -0.2386   -2.5578 H   0  0  0  0  0
    4.0475    7.4543   -1.0310 H   0  0  0  0  0
    6.4358    5.7101   -4.1692 H   0  0  0  0  0
    5.8295    3.4975   -3.4145 H   0  0  0  0  0
    6.2832    7.9862   -4.0015 H   0  0  0  0  0
    6.8980   10.0984   -3.9676 H   0  0  0  0  0
    6.1660   11.2333   -2.8572 H   0  0  0  0  0
    5.7222    9.4403   -6.1214 H   0  0  0  0  0
    4.1749   10.1747   -6.5614 H   0  0  0  0  0
    4.2274    8.9276   -5.3180 H   0  0  0  0  0
    3.7274   12.0499   -3.2924 H   0  0  0  0  0
    3.0801   10.4383   -3.6428 H   0  0  0  0  0
    2.9648   11.7149   -4.8535 H   0  0  0  0  0
    5.7566   12.9253   -4.6167 H   0  0  0  0  0
    4.9713   12.4907   -6.1403 H   0  0  0  0  0
    6.5839   11.8643   -5.7678 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
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL404874

>  <PubChem CID>
44455048

>  <Formula>
C18H28ClN3O

>  <Molecular Weight>
337.892000

>  <IUPAC Name>
N-[3-chloro-4-(4-ethylpiperazin-1-yl)phenyl]-3,3-dimethylbutanamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)CC(C)(C)C)Cl

>  <Isomeric SMILES>
CCN1CCN(CC1)C2=C(C=C(C=C2)NC(=O)CC(C)(C)C)Cl

>  <InChI Std. ID>
InChI=1S/C18H28ClN3O/c1-5-21-8-10-22(11-9-21)16-7-6-14(12-15(16)19)20-17(23)13-18(2,3)4/h6-7,12H,5,8-11,13H2,1-4H3,(H,20,23)

>  <InChI Key>
IHNBFWRFHAYNHK-UHFFFAOYSA-N

