
 CHEMBL1916228

 59 61  0  0  0  0  0  0  0  0999 V2000
    2.6697    5.4440    5.3478 C   0  0  0  0  0
    1.7869    4.9548    4.2128 C   0  0  0  0  0
    2.5593    4.7881    3.0158 O   0  0  0  0  0
    2.8090    5.9224    2.3034 C   0  0  0  0  0
    2.3681    7.0224    2.6075 O   0  0  0  0  0
    3.6434    5.6943    1.2140 N   0  0  0  0  0
    4.3325    4.4177    1.0544 C   0  0  0  0  0
    4.7977    4.1898   -0.3812 C   0  0  0  0  0
    5.6624    5.3613   -0.9041 C   0  0  0  0  0
    4.7618    6.6102   -0.8081 C   0  0  0  0  0
    4.2794    6.8647    0.6153 C   0  0  0  0  0
    6.9574    5.5005   -0.1838 N   0  0  0  0  0
    7.7610    4.2671   -0.1463 C   0  0  0  0  0
    8.1992    3.8120   -1.5343 C   0  0  0  0  0
    9.0006    4.8881   -2.2555 C   0  0  0  0  0
    8.4836    6.3280   -2.0780 C   0  0  0  0  0
    7.8267    6.5825   -0.6967 C   0  0  0  0  0
    9.6284    7.2227   -2.2817 N   0  0  0  0  0
    9.5315    8.5105   -2.7567 C   0  0  0  0  0
    8.4733    9.0436   -3.0614 O   0  0  0  0  0
   10.8308    9.2450   -2.8650 C   0  0  0  0  0
   10.8323   10.6424   -2.7959 C   0  0  0  0  0
   12.0296   11.3559   -2.9142 C   0  0  0  0  0
   13.2341   10.6680   -3.0748 C   0  0  0  0  0
   13.2396    9.2746   -3.1543 C   0  0  0  0  0
   12.0420    8.5644   -3.0622 C   0  0  0  0  0
   11.9123   12.7161   -2.8258 O   0  0  0  0  0
   12.9388   13.4698   -3.4640 C   0  0  0  0  0
    2.1141    5.4701    6.2890 H   0  0  0  0  0
    3.0515    6.4496    5.1442 H   0  0  0  0  0
    3.5410    4.7924    5.4664 H   0  0  0  0  0
    0.9335    5.6217    4.0451 H   0  0  0  0  0
    1.3812    3.9700    4.4668 H   0  0  0  0  0
    3.6643    3.5981    1.3398 H   0  0  0  0  0
    5.1753    4.4063    1.7548 H   0  0  0  0  0
    5.3131    3.2281   -0.4614 H   0  0  0  0  0
    3.9124    4.0941   -1.0251 H   0  0  0  0  0
    5.8526    5.1830   -1.9692 H   0  0  0  0  0
    5.2550    7.5022   -1.2055 H   0  0  0  0  0
    3.8836    6.4530   -1.4499 H   0  0  0  0  0
    5.1152    7.1530    1.2647 H   0  0  0  0  0
    3.5735    7.7035    0.6103 H   0  0  0  0  0
    7.2332    3.4606    0.3716 H   0  0  0  0  0
    8.6520    4.4417    0.4736 H   0  0  0  0  0
    8.8177    2.9113   -1.4418 H   0  0  0  0  0
    7.3339    3.5212   -2.1394 H   0  0  0  0  0
   10.0369    4.8203   -1.8977 H   0  0  0  0  0
    9.0481    4.6521   -3.3271 H   0  0  0  0  0
    7.7389    6.5385   -2.8557 H   0  0  0  0  0
    8.6247    6.7352    0.0447 H   0  0  0  0  0
    7.3043    7.5453   -0.7052 H   0  0  0  0  0
   10.4789    6.9782   -1.7929 H   0  0  0  0  0
    9.8973   11.1817   -2.6591 H   0  0  0  0  0
   14.1846   11.1894   -3.1354 H   0  0  0  0  0
   14.1787    8.7435   -3.2953 H   0  0  0  0  0
   12.0708    7.4839   -3.1699 H   0  0  0  0  0
   12.6352   14.5209   -3.4581 H   0  0  0  0  0
   13.0645   13.1631   -4.5085 H   0  0  0  0  0
   13.8834   13.3972   -2.9161 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
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 15 48  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 28 57  1  0  0  0
 28 58  1  0  0  0
 28 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1916228

>  <PubChem CID>
57399810

>  <Formula>
C21H31N3O4

>  <Molecular Weight>
389.496000

>  <IUPAC Name>
ethyl 4-[(3R)-3-[(3-methoxybenzoyl)amino]piperidin-1-yl]piperidine-1-carboxylate

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC(=O)N1CCC(CC1)N2CCCC(C2)NC(=O)C3=CC(=CC=C3)OC

>  <Isomeric SMILES>
CCOC(=O)N1CCC(CC1)N2CCC[C@H](C2)NC(=O)C3=CC(=CC=C3)OC

>  <InChI Std. ID>
InChI=1S/C21H31N3O4/c1-3-28-21(26)23-12-9-18(10-13-23)24-11-5-7-17(15-24)22-20(25)16-6-4-8-19(14-16)27-2/h4,6,8,14,17-18H,3,5,7,9-13,15H2,1-2H3,(H,22,25)/t17-/m1/s1

>  <InChI Key>
CNCZYARBRUPEET-QGZVFWFLSA-N

