
 CHEMBL384547

 50 53  0  0  0  0  0  0  0  0999 V2000
   -2.0944   -1.5495    1.6337 C   0  0  0  0  0
   -0.6644   -0.9973    1.4920 C   0  0  0  0  0
   -0.3165   -2.2762    0.6686 C   0  0  0  0  0
   -1.4965   -2.9540    1.4293 C   0  0  0  0  0
   -0.3940   -2.2318   -0.9085 C   0  0  0  0  0
   -0.4199   -0.9891   -1.4369 N   0  0  0  0  0
   -0.4369   -0.8355   -2.7680 C   0  0  0  0  0
   -0.4560   -1.9155   -3.6712 C   0  0  0  0  0
   -0.4218   -1.6373   -5.0643 C   0  0  0  0  0
   -0.4105   -0.3244   -5.5529 C   0  0  0  0  0
   -0.4168    0.7211   -4.6386 C   0  0  0  0  0
   -0.4233    0.4555   -3.2663 C   0  0  0  0  0
   -0.3755   -0.1419   -6.9530 N   0  0  0  0  0
   -0.4705    1.0584   -7.6298 C   0  0  0  0  0
   -0.6779    2.1632   -7.1466 O   0  0  0  0  0
   -0.3005    0.8896   -9.1019 C   0  0  0  0  0
   -0.4135    1.9603   -9.9028 C   0  0  0  0  0
   -0.2453    1.9365  -11.3622 C   0  0  0  0  0
    0.6677    1.0886  -12.0006 C   0  0  0  0  0
    0.8267    1.1278  -13.3901 C   0  0  0  0  0
    0.0834    2.0255  -14.1686 C   0  0  0  0  0
   -0.8174    2.8871  -13.5271 C   0  0  0  0  0
   -0.9750    2.8456  -12.1384 C   0  0  0  0  0
    0.2461    2.0827  -15.6677 C   0  0  0  0  0
   -0.9206    1.8404  -16.3272 F   0  0  0  0  0
    0.6742    3.3010  -16.1000 F   0  0  0  0  0
    1.1423    1.1786  -16.1535 F   0  0  0  0  0
   -0.5129   -3.2149   -3.1130 C   0  0  0  0  0
   -0.4147   -3.3561   -1.7266 C   0  0  0  0  0
   -0.4562   -4.3804   -3.9092 N   0  0  0  0  0
   -2.5792   -1.3727    2.5969 H   0  0  0  0  0
   -2.7720   -1.2357    0.8313 H   0  0  0  0  0
   -0.1228   -0.9317    2.4437 H   0  0  0  0  0
   -0.5819   -0.0318    0.9862 H   0  0  0  0  0
    0.6553   -2.6916    0.9716 H   0  0  0  0  0
   -2.1183   -3.6489    0.8588 H   0  0  0  0  0
   -1.1913   -3.4427    2.3625 H   0  0  0  0  0
   -0.4006   -2.4639   -5.7675 H   0  0  0  0  0
   -0.3941    1.7613   -4.9473 H   0  0  0  0  0
   -0.4103    1.2890   -2.5672 H   0  0  0  0  0
   -0.2878   -0.9843   -7.5043 H   0  0  0  0  0
   -0.0799   -0.0965   -9.4871 H   0  0  0  0  0
   -0.6565    2.9337   -9.4755 H   0  0  0  0  0
    1.2829    0.3993  -11.4274 H   0  0  0  0  0
    1.5446    0.4570  -13.8597 H   0  0  0  0  0
   -1.3997    3.6015  -14.1080 H   0  0  0  0  0
   -1.6780    3.5314  -11.6682 H   0  0  0  0  0
   -0.3687   -4.3398   -1.2709 H   0  0  0  0  0
   -0.7676   -5.2149   -3.4193 H   0  0  0  0  0
   -0.9364   -4.2832   -4.7972 H   0  0  0  0  0
  1  4  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3 35  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5 29  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  2  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  2  0  0  0
 28 30  1  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL384547

>  <PubChem CID>
44417947

>  <Formula>
C23H20F3N3O

>  <Molecular Weight>
411.428000

>  <IUPAC Name>
(E)-N-(4-amino-2-cyclobutylquinolin-6-yl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC(C1)C2=NC3=C(C=C(C=C3)NC(=O)C=CC4=CC=C(C=C4)C(F)(F)F)C(=C2)N

>  <Isomeric SMILES>
C1CC(C1)C2=NC3=C(C=C(C=C3)NC(=O)/C=C/C4=CC=C(C=C4)C(F)(F)F)C(=C2)N

>  <InChI Std. ID>
InChI=1S/C23H20F3N3O/c24-23(25,26)16-7-4-14(5-8-16)6-11-22(30)28-17-9-10-20-18(12-17)19(27)13-21(29-20)15-2-1-3-15/h4-13,15H,1-3H2,(H2,27,29)(H,28,30)/b11-6+

>  <InChI Key>
DZBRSGDTRPYNOH-IZZDOVSWSA-N

