
 CHEMBL3759362

 64 66  0  0  0  0  0  0  0  0999 V2000
    2.6075   -1.8884    0.0109 C   0  0  0  0  0
    2.3702   -0.4036    0.0876 C   0  0  0  0  0
    1.3779    0.0251    0.6789 O   0  0  0  0  0
    3.3033    0.4269   -0.5156 N   0  0  0  0  0
    3.1532    1.8696   -0.3674 C   0  0  0  0  0
    4.3215    2.4044    0.4558 C   0  0  0  0  0
    5.6751    2.1225   -0.2230 C   0  0  0  0  0
    5.7688    0.5860   -0.4397 C   0  0  0  0  0
    4.5454   -0.0011   -1.1600 C   0  0  0  0  0
    5.9349    2.8656   -1.5636 C   0  0  0  0  0
    6.0472    4.3279   -1.6176 N   0  0  0  0  0
    7.1609    4.8962   -0.8601 C   0  0  0  0  0
    7.3893    6.3571   -1.2725 C   0  0  0  0  0
    6.1274    7.2304   -1.1620 C   0  0  0  0  0
    4.9091    6.5350   -1.8157 C   0  0  0  0  0
    4.8115    5.0654   -1.3763 C   0  0  0  0  0
    3.6598    7.1578   -1.4652 O   0  0  0  0  0
    3.5050    8.4614   -2.0093 C   0  0  0  0  0
    5.8722    7.6351    0.2280 N   0  0  0  0  0
    6.5308    8.7123    0.7954 C   0  0  0  0  0
    7.3570    9.3776    0.1758 O   0  0  0  0  0
    6.2437    8.9911    2.2340 C   0  0  0  0  0
    6.0694    7.8990    3.0968 C   0  0  0  0  0
    5.9588    8.1039    4.4722 C   0  0  0  0  0
    6.0057    9.3955    5.0203 C   0  0  0  0  0
    6.1991   10.4773    4.1516 C   0  0  0  0  0
    6.2728   10.2979    2.7598 C   0  0  0  0  0
    6.3802   11.3399    1.8759 O   0  0  0  0  0
    6.0942   12.6475    2.3603 C   0  0  0  0  0
    6.1040    9.6078    6.4073 N   0  0  0  0  0
    5.7641    6.7204    5.4924 Cl  0  0  0  0  0
    3.5354   -2.1479    0.5267 H   0  0  0  0  0
    2.6335   -2.2168   -1.0309 H   0  0  0  0  0
    1.7848   -2.4101    0.5115 H   0  0  0  0  0
    2.2097    2.1269    0.1235 H   0  0  0  0  0
    3.1219    2.3114   -1.3688 H   0  0  0  0  0
    4.1826    3.4577    0.6861 H   0  0  0  0  0
    4.3168    1.9006    1.4328 H   0  0  0  0  0
    6.4733    2.4040    0.4753 H   0  0  0  0  0
    6.6810    0.3279   -0.9898 H   0  0  0  0  0
    5.8510    0.1052    0.5444 H   0  0  0  0  0
    4.5079    0.3419   -2.1999 H   0  0  0  0  0
    4.6297   -1.0899   -1.1890 H   0  0  0  0  0
    5.1855    2.5654   -2.3055 H   0  0  0  0  0
    6.8762    2.4707   -1.9725 H   0  0  0  0  0
    8.0830    4.3411   -1.0734 H   0  0  0  0  0
    6.9831    4.8287    0.2200 H   0  0  0  0  0
    8.2062    6.7774   -0.6739 H   0  0  0  0  0
    7.7294    6.3725   -2.3169 H   0  0  0  0  0
    6.3164    8.1597   -1.7147 H   0  0  0  0  0
    5.0232    6.5521   -2.9083 H   0  0  0  0  0
    4.5430    5.0638   -0.3179 H   0  0  0  0  0
    3.9743    4.6033   -1.9133 H   0  0  0  0  0
    2.4600    8.7564   -1.8822 H   0  0  0  0  0
    3.7428    8.4740   -3.0769 H   0  0  0  0  0
    4.1291    9.1790   -1.4707 H   0  0  0  0  0
    5.0578    7.2455    0.6868 H   0  0  0  0  0
    6.0766    6.8835    2.7121 H   0  0  0  0  0
    6.3164   11.4641    4.5884 H   0  0  0  0  0
    6.0301   13.3201    1.4996 H   0  0  0  0  0
    6.9002   13.0091    3.0071 H   0  0  0  0  0
    5.1289   12.6828    2.8782 H   0  0  0  0  0
    5.7998   10.5204    6.7290 H   0  0  0  0  0
    5.7186    8.8422    6.9577 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 51  1  0  0  0
 16 52  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  2  0  0  0
 24 31  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  2  0  0  0
 26 59  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3759362

>  <PubChem CID>
68591735

>  <Formula>
C22H33ClN4O4

>  <Molecular Weight>
452.980000

>  <IUPAC Name>
N-[(3R,4S)-1-[(1-acetylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-4-amino-5-chloro-2-methoxybenzamide

>  <XlogP>
1.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)N1CCC(CC1)CN2CCC(C(C2)OC)NC(=O)C3=CC(=C(C=C3OC)N)Cl

>  <Isomeric SMILES>
CC(=O)N1CCC(CC1)CN2CC[C@@H]([C@@H](C2)OC)NC(=O)C3=CC(=C(C=C3OC)N)Cl

>  <InChI Std. ID>
InChI=1S/C22H33ClN4O4/c1-14(28)27-8-4-15(5-9-27)12-26-7-6-19(21(13-26)31-3)25-22(29)16-10-17(23)18(24)11-20(16)30-2/h10-11,15,19,21H,4-9,12-13,24H2,1-3H3,(H,25,29)/t19-,21+/m0/s1

>  <InChI Key>
AACMOCSSQXOERG-PZJWPPBQSA-N

