
 UNII-J6388YJ4YR

 55 57  0  0  0  0  0  0  0  0999 V2000
    5.9548   -7.3832   -4.4363 C   0  0  0  0  0
    6.4251   -6.0704   -4.1452 O   0  0  0  0  0
    7.7546   -5.9419   -3.8213 C   0  0  0  0  0
    8.7279   -6.8429   -4.2841 C   0  0  0  0  0
   10.0776   -6.7027   -3.9365 C   0  0  0  0  0
   10.4611   -5.5680   -3.2049 C   0  0  0  0  0
    9.5109   -4.6555   -2.7480 C   0  0  0  0  0
    8.1497   -4.8340   -3.0420 C   0  0  0  0  0
    7.2059   -3.8195   -2.4620 C   0  0  0  0  0
    7.6221   -2.9589   -1.6880 O   0  0  0  0  0
    5.8854   -3.9106   -2.8233 N   0  0  0  0  0
    4.8478   -3.0588   -2.2886 C   0  0  0  0  0
    4.2989   -3.5626   -0.9398 C   0  0  0  0  0
    3.2438   -2.5878   -0.3964 C   0  0  0  0  0
    1.9325   -2.6697   -1.1846 C   0  0  0  0  0
    1.3549   -4.0218   -1.2417 N   0  0  0  0  0
    2.3402   -4.9871   -1.7546 C   0  0  0  0  0
    3.6834   -4.9704   -1.0179 C   0  0  0  0  0
    0.7423   -4.4697    0.0198 C   0  0  0  0  0
   -0.4650   -3.6113    0.4154 C   0  0  0  0  0
   -1.1995   -4.1889    1.6211 C   0  0  0  0  0
   -2.2773   -3.3183    2.0422 N   0  0  0  0  0
   -3.5886   -3.3646    1.6780 C   0  0  0  0  0
   -4.1394   -2.2767    2.3113 C   0  0  0  0  0
   -3.1737   -1.6293    3.0295 N   0  0  0  0  0
   -2.0312   -2.2808    2.8598 N   0  0  0  0  0
   12.1239   -5.2945   -2.8151 Cl  0  0  0  0  0
   11.0238   -7.5704   -4.5131 N   0  0  0  0  0
    6.2589   -8.0963   -3.6629 H   0  0  0  0  0
    6.2826   -7.7059   -5.4287 H   0  0  0  0  0
    4.8610   -7.3456   -4.4450 H   0  0  0  0  0
    8.4561   -7.6636   -4.9410 H   0  0  0  0  0
    9.8323   -3.7969   -2.1601 H   0  0  0  0  0
    5.6185   -4.6539   -3.4617 H   0  0  0  0  0
    4.0698   -3.0063   -3.0544 H   0  0  0  0  0
    5.2599   -2.0506   -2.1668 H   0  0  0  0  0
    5.1350   -3.5995   -0.2285 H   0  0  0  0  0
    3.6259   -1.5605   -0.4276 H   0  0  0  0  0
    3.0540   -2.8113    0.6609 H   0  0  0  0  0
    1.2196   -1.9428   -0.7851 H   0  0  0  0  0
    2.1034   -2.3315   -2.2144 H   0  0  0  0  0
    1.9245   -6.0024   -1.7333 H   0  0  0  0  0
    2.5098   -4.7744   -2.8178 H   0  0  0  0  0
    4.3744   -5.6704   -1.5014 H   0  0  0  0  0
    3.5384   -5.3492    0.0024 H   0  0  0  0  0
    1.4679   -4.4926    0.8406 H   0  0  0  0  0
    0.3831   -5.4988   -0.1120 H   0  0  0  0  0
   -1.1598   -3.5311   -0.4307 H   0  0  0  0  0
   -0.1448   -2.5926    0.6609 H   0  0  0  0  0
   -0.5257   -4.3147    2.4764 H   0  0  0  0  0
   -1.6346   -5.1667    1.3868 H   0  0  0  0  0
   -3.9962   -4.1182    1.0215 H   0  0  0  0  0
   -5.1600   -1.9244    2.2898 H   0  0  0  0  0
   10.6931   -8.5172   -4.6660 H   0  0  0  0  0
   11.9212   -7.5440   -4.0309 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 22  1  0  0  0
 21 50  1  0  0  0
 21 51  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
M  END

>  <Chemical Name>
UNII-J6388YJ4YR

>  <PubChem CID>
54575171

>  <Formula>
C19H27ClN6O2

>  <Molecular Weight>
406.915000

>  <IUPAC Name>
4-amino-5-chloro-2-methoxy-N-[[1-[3-(triazol-1-yl)propyl]piperidin-4-yl]methyl]benzamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)NCC2CCN(CC2)CCCN3C=CN=N3)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)NCC2CCN(CC2)CCCN3C=CN=N3)Cl)N

>  <InChI Std. ID>
InChI=1S/C19H27ClN6O2/c1-28-18-12-17(21)16(20)11-15(18)19(27)22-13-14-3-8-25(9-4-14)6-2-7-26-10-5-23-24-26/h5,10-12,14H,2-4,6-9,13,21H2,1H3,(H,22,27)

>  <InChI Key>
AULLTYAISZREAX-UHFFFAOYSA-N

