
 CHEMBL43656

 59 61  0  0  0  0  0  0  0  0999 V2000
    0.7285    1.3501   -0.4092 C   0  0  0  0  0
   -0.7116    1.5448    0.0408 C   0  0  0  0  0
   -1.5368    0.2782   -0.2139 C   0  0  0  0  0
   -0.8197   -0.9587    0.3715 C   0  0  0  0  0
    0.5792   -1.1005   -0.0820 N   0  0  0  0  0
    1.3493    0.1120    0.2314 C   0  0  0  0  0
    1.1698   -2.3055    0.5392 C   0  0  0  0  0
    2.5770   -2.6555    0.0354 C   0  0  0  0  0
    3.0990   -3.9176    0.7200 C   0  0  0  0  0
    4.4732   -4.1886    0.3360 N   0  0  0  0  0
    4.8343   -5.3309   -0.3482 C   0  0  0  0  0
    4.0181   -6.1725   -0.6945 O   0  0  0  0  0
    6.1947   -5.3620   -0.5770 N   0  0  0  0  0
    6.9378   -6.3774   -1.2154 C   0  0  0  0  0
    6.3855   -7.5736   -1.6785 C   0  0  0  0  0
    7.1862   -8.5351   -2.3035 C   0  0  0  0  0
    8.5514   -8.3118   -2.4683 C   0  0  0  0  0
    9.1188   -7.1230   -2.0054 C   0  0  0  0  0
    8.3126   -6.1603   -1.3814 C   0  0  0  0  0
   10.5234   -6.8870   -2.1666 C   0  0  0  0  0
   11.6605   -6.6881   -2.2914 N   0  0  0  0  0
   -2.9546    0.3781    0.3901 C   0  0  0  0  0
   -3.7691    1.5780   -0.1111 C   0  0  0  0  0
   -5.1700    1.6048    0.4569 C   0  0  0  0  0
   -5.3798    1.7355    1.8378 C   0  0  0  0  0
   -6.6733    1.7674    2.3614 C   0  0  0  0  0
   -7.7720    1.6818    1.5099 C   0  0  0  0  0
   -7.5773    1.5662    0.1349 C   0  0  0  0  0
   -6.2834    1.5280   -0.3899 C   0  0  0  0  0
    0.7637    1.2581   -1.5023 H   0  0  0  0  0
    1.3182    2.2354   -0.1454 H   0  0  0  0  0
   -1.1344    2.3984   -0.4999 H   0  0  0  0  0
   -0.7295    1.7964    1.1087 H   0  0  0  0  0
   -1.6317    0.1403   -1.2999 H   0  0  0  0  0
   -0.8540   -0.9135    1.4690 H   0  0  0  0  0
   -1.3844   -1.8507    0.0699 H   0  0  0  0  0
    1.4252    0.2557    1.3172 H   0  0  0  0  0
    2.3679    0.0326   -0.1611 H   0  0  0  0  0
    0.5215   -3.1645    0.3203 H   0  0  0  0  0
    1.1914   -2.1948    1.6316 H   0  0  0  0  0
    3.2798   -1.8406    0.2393 H   0  0  0  0  0
    2.5628   -2.8017   -1.0518 H   0  0  0  0  0
    2.4563   -4.7731    0.4892 H   0  0  0  0  0
    3.1022   -3.7854    1.8077 H   0  0  0  0  0
    5.1937   -3.6288    0.7627 H   0  0  0  0  0
    6.7013   -4.5327   -0.3116 H   0  0  0  0  0
    5.3271   -7.7927   -1.5700 H   0  0  0  0  0
    6.7360   -9.4588   -2.6606 H   0  0  0  0  0
    9.1632   -9.0678   -2.9564 H   0  0  0  0  0
    8.7689   -5.2386   -1.0260 H   0  0  0  0  0
   -2.8721    0.4204    1.4838 H   0  0  0  0  0
   -3.5026   -0.5457    0.1608 H   0  0  0  0  0
   -3.8086    1.5553   -1.2071 H   0  0  0  0  0
   -3.2855    2.5221    0.1649 H   0  0  0  0  0
   -4.5347    1.8159    2.5174 H   0  0  0  0  0
   -6.8224    1.8620    3.4337 H   0  0  0  0  0
   -8.7791    1.7090    1.9170 H   0  0  0  0  0
   -8.4343    1.5069   -0.5309 H   0  0  0  0  0
   -6.1527    1.4403   -1.4660 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  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
  3 22  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 50  1  0  0  0
 20 21  3  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43656

>  <PubChem CID>
22393346

>  <Formula>
C24H30N4O

>  <Molecular Weight>
390.531000

>  <IUPAC Name>
1-(3-cyanophenyl)-3-[3-[3-(2-phenylethyl)piperidin-1-yl]propyl]urea

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC(CN(C1)CCCNC(=O)NC2=CC=CC(=C2)C#N)CCC3=CC=CC=C3

>  <Isomeric SMILES>
C1CC(CN(C1)CCCNC(=O)NC2=CC=CC(=C2)C#N)CCC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C24H30N4O/c25-18-22-9-4-11-23(17-22)27-24(29)26-14-6-16-28-15-5-10-21(19-28)13-12-20-7-2-1-3-8-20/h1-4,7-9,11,17,21H,5-6,10,12-16,19H2,(H2,26,27,29)

>  <InChI Key>
ATESZFLERLQBNT-UHFFFAOYSA-N

