
 CHEMBL2333772

 59 61  0  0  0  0  0  0  0  0999 V2000
    4.2448    4.5613   -0.5510 C   0  0  0  0  0
    4.5670    3.0725   -0.3429 C   0  0  0  0  0
    6.0837    2.9546   -0.1165 C   0  0  0  0  0
    3.7796    2.3835    0.7745 C   0  0  0  0  0
    2.9550    3.1203    1.6486 C   0  0  0  0  0
    2.2767    2.5067    2.7036 C   0  0  0  0  0
    2.4407    1.1493    2.9350 C   0  0  0  0  0
    3.2483    0.3973    2.0850 C   0  0  0  0  0
    3.8596    0.9825    0.9675 C   0  0  0  0  0
    4.6288    0.2659    0.0717 O   0  0  0  0  0
    4.2686   -1.0237   -0.3335 C   0  0  0  0  0
    5.0914   -1.6167   -1.3030 C   0  0  0  0  0
    4.7965   -2.9278   -1.6815 C   0  0  0  0  0
    3.6861   -3.5738   -1.1465 C   0  0  0  0  0
    2.8995   -2.8819   -0.2443 C   0  0  0  0  0
    3.1661   -1.6284    0.1728 N   0  0  0  0  0
    6.1616   -0.8811   -1.8766 N   0  0  0  0  0
    6.6378   -1.0819   -3.1641 C   0  0  0  0  0
    6.1949   -1.9175   -3.9424 O   0  0  0  0  0
    7.6543   -0.1890   -3.4571 N   0  0  0  0  0
    8.1816    0.0791   -4.7389 C   0  0  0  0  0
    7.5683   -0.3256   -5.9222 C   0  0  0  0  0
    8.1201    0.0083   -7.1647 C   0  0  0  0  0
    9.2998    0.7647   -7.2700 C   0  0  0  0  0
    9.9069    1.1654   -6.0697 C   0  0  0  0  0
    9.3541    0.8319   -4.8232 C   0  0  0  0  0
    9.8629    1.1191   -8.6568 C   0  0  0  0  0
   11.1436    1.9814   -8.6072 C   0  0  0  0  0
   10.2097   -0.1767   -9.4212 C   0  0  0  0  0
    8.8096    1.9140   -9.4603 C   0  0  0  0  0
    3.1793    4.7177   -0.7557 H   0  0  0  0  0
    4.8049    4.9645   -1.4019 H   0  0  0  0  0
    4.5180    5.1592    0.3275 H   0  0  0  0  0
    4.3115    2.5629   -1.2818 H   0  0  0  0  0
    6.3795    3.4153    0.8325 H   0  0  0  0  0
    6.6351    3.4532   -0.9218 H   0  0  0  0  0
    6.4260    1.9168   -0.0957 H   0  0  0  0  0
    2.8189    4.1918    1.5308 H   0  0  0  0  0
    1.6342    3.0956    3.3530 H   0  0  0  0  0
    1.9376    0.6692    3.7695 H   0  0  0  0  0
    3.3778   -0.6581    2.3057 H   0  0  0  0  0
    5.4169   -3.4664   -2.3926 H   0  0  0  0  0
    3.4378   -4.5870   -1.4408 H   0  0  0  0  0
    2.0099   -3.3346    0.1829 H   0  0  0  0  0
    6.2842    0.0515   -1.5042 H   0  0  0  0  0
    8.1645    0.1764   -2.6668 H   0  0  0  0  0
    6.6423   -0.8927   -5.9211 H   0  0  0  0  0
    7.5981   -0.3344   -8.0561 H   0  0  0  0  0
   10.8230    1.7496   -6.0686 H   0  0  0  0  0
    9.8632    1.1706   -3.9250 H   0  0  0  0  0
   10.9661    2.9372   -8.1006 H   0  0  0  0  0
   11.5026    2.2132   -9.6171 H   0  0  0  0  0
   11.9583    1.4649   -8.0867 H   0  0  0  0  0
    9.3281   -0.8036   -9.5950 H   0  0  0  0  0
   10.9376   -0.7798   -8.8658 H   0  0  0  0  0
   10.6420    0.0475  -10.4035 H   0  0  0  0  0
    7.9006    1.3310   -9.6451 H   0  0  0  0  0
    9.2015    2.2115  -10.4401 H   0  0  0  0  0
    8.5130    2.8258   -8.9285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 13 14  2  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 50  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2333772

>  <PubChem CID>
11560464

>  <Formula>
C25H29N3O2

>  <Molecular Weight>
403.526000

>  <IUPAC Name>
1-(4-tert-butylphenyl)-3-[2-(2-propan-2-ylphenoxy)pyridin-3-yl]urea

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)C(C)(C)C

>  <Isomeric SMILES>
CC(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C25H29N3O2/c1-17(2)20-9-6-7-11-22(20)30-23-21(10-8-16-26-23)28-24(29)27-19-14-12-18(13-15-19)25(3,4)5/h6-17H,1-5H3,(H2,27,28,29)

>  <InChI Key>
PRPFBJLQOIBXJQ-UHFFFAOYSA-N

