
 CHEMBL3103629

 51 54  0  0  0  0  0  0  0  0999 V2000
   -1.7707    1.5829    0.0889 C   0  0  0  0  0
   -0.7131    2.4588    0.7311 C   0  0  0  0  0
    0.6197    1.7610    0.8123 C   0  0  0  0  0
    1.7627    2.5495    1.0394 C   0  0  0  0  0
    3.0132    1.9595    1.1873 C   0  0  0  0  0
    3.1246    0.5770    1.1591 C   0  0  0  0  0
    1.9879   -0.2130    0.9589 C   0  0  0  0  0
    0.7208    0.3533    0.7347 C   0  0  0  0  0
   -0.4099   -0.4463    0.3983 N   0  0  0  0  0
   -1.7119    0.1870    0.6865 C   0  0  0  0  0
   -0.4623   -1.8562    0.1795 C   0  0  0  0  0
   -1.3429   -2.6608    0.9341 C   0  0  0  0  0
   -1.4260   -4.0432    0.7445 C   0  0  0  0  0
   -0.6208   -4.6613   -0.2025 C   0  0  0  0  0
    0.2701   -3.9005   -0.9558 C   0  0  0  0  0
    0.3603   -2.5119   -0.7751 C   0  0  0  0  0
    1.2417   -1.7464   -1.5814 N   0  0  0  0  0
    2.5223   -2.1641   -1.9232 C   0  0  0  0  0
    3.0043   -3.2499   -1.6294 O   0  0  0  0  0
    3.1889   -1.1592   -2.6059 N   0  0  0  0  0
    4.5680   -1.0993   -2.8848 C   0  0  0  0  0
    5.5119   -1.9284   -2.2759 C   0  0  0  0  0
    6.8673   -1.8147   -2.5982 C   0  0  0  0  0
    7.3072   -0.8787   -3.5354 C   0  0  0  0  0
    6.3744   -0.0181   -4.1139 C   0  0  0  0  0
    5.0154   -0.1299   -3.7888 C   0  0  0  0  0
    8.6476   -0.9157   -3.7832 O   0  0  0  0  0
    9.1365   -0.1775   -4.8887 C   0  0  0  0  0
    9.1071    1.1484   -4.6280 F   0  0  0  0  0
   10.4203   -0.5338   -5.1140 F   0  0  0  0  0
    8.4319   -0.4299   -6.0129 F   0  0  0  0  0
   -2.7619    2.0229    0.2486 H   0  0  0  0  0
   -1.6077    1.5303   -0.9948 H   0  0  0  0  0
   -1.0217    2.7205    1.7514 H   0  0  0  0  0
   -0.6244    3.3912    0.1619 H   0  0  0  0  0
    1.6772    3.6323    1.1011 H   0  0  0  0  0
    3.8949    2.5759    1.3453 H   0  0  0  0  0
    4.0932    0.1018    1.2921 H   0  0  0  0  0
    2.1189   -1.2922    0.9725 H   0  0  0  0  0
   -2.5372   -0.3828    0.2418 H   0  0  0  0  0
   -1.8826    0.2213    1.7713 H   0  0  0  0  0
   -1.9655   -2.2210    1.7091 H   0  0  0  0  0
   -2.1135   -4.6336    1.3423 H   0  0  0  0  0
   -0.6796   -5.7359   -0.3569 H   0  0  0  0  0
    0.8807   -4.4041   -1.7014 H   0  0  0  0  0
    1.1380   -0.7472   -1.4512 H   0  0  0  0  0
    2.5952   -0.4802   -3.0608 H   0  0  0  0  0
    5.2247   -2.6719   -1.5386 H   0  0  0  0  0
    7.5825   -2.4801   -2.1155 H   0  0  0  0  0
    6.6631    0.7495   -4.8263 H   0  0  0  0  0
    4.3099    0.5465   -4.2667 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 44  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3103629

>  <PubChem CID>
11575502

>  <Formula>
C23H20F3N3O2

>  <Molecular Weight>
427.427000

>  <IUPAC Name>
1-[2-(3,4-dihydro-2H-quinolin-1-yl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2=CC=CC=C2N(C1)C3=CC=CC=C3NC(=O)NC4=CC=C(C=C4)OC(F)(F)F

>  <Isomeric SMILES>
C1CC2=CC=CC=C2N(C1)C3=CC=CC=C3NC(=O)NC4=CC=C(C=C4)OC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C23H20F3N3O2/c24-23(25,26)31-18-13-11-17(12-14-18)27-22(30)28-19-8-2-4-10-21(19)29-15-5-7-16-6-1-3-9-20(16)29/h1-4,6,8-14H,5,7,15H2,(H2,27,28,30)

>  <InChI Key>
BLHBKMAJQLLUEL-UHFFFAOYSA-N

