
 CHEMBL215316

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.5774    6.0705   -1.9858 C   0  0  0  0  0
    5.1645    5.7002   -0.5866 C   0  0  0  0  0
    5.0488    6.5357    0.3047 O   0  0  0  0  0
    4.9424    4.3552   -0.3964 N   0  0  0  0  0
    4.6138    3.8341    0.9294 C   0  0  0  0  0
    4.0346    2.4199    0.8314 C   0  0  0  0  0
    4.9198    1.5336    1.7052 C   0  0  0  0  0
    6.1637    2.2855    1.8489 N   0  0  0  0  0
    5.8480    3.7159    1.8467 C   0  0  0  0  0
    7.0578    1.7847    2.7953 C   0  0  0  0  0
    6.9210    0.5001    3.2054 N   0  0  0  0  0
    7.7789   -0.0202    4.1085 C   0  0  0  0  0
    8.8243    0.7302    4.6677 C   0  0  0  0  0
    8.9778    2.0456    4.2335 C   0  0  0  0  0
    8.1025    2.5649    3.2833 C   0  0  0  0  0
    9.6909    0.1621    5.6223 C   0  0  0  0  0
    9.5550   -1.1728    6.0156 C   0  0  0  0  0
    8.5278   -1.9238    5.4532 C   0  0  0  0  0
    7.6536   -1.3424    4.5184 C   0  0  0  0  0
   10.4797   -1.6615    6.9628 N   0  0  0  0  0
   10.6368   -2.9697    7.3963 C   0  0  0  0  0
    9.9917   -3.9394    7.0208 O   0  0  0  0  0
   11.7433   -3.0828    8.4377 C   0  0  0  0  0
   12.0702   -4.5401    8.7641 C   0  0  0  0  0
   13.1295   -4.6925    9.8330 C   0  0  0  0  0
   14.4344   -4.2236    9.6308 C   0  0  0  0  0
   15.4174   -4.4061   10.6089 C   0  0  0  0  0
   15.1185   -5.0700   11.8068 C   0  0  0  0  0
   13.8128   -5.5402   12.0077 C   0  0  0  0  0
   12.8300   -5.3530   11.0316 C   0  0  0  0  0
   16.1720   -5.2969   12.8629 C   0  0  0  0  0
   15.8356   -4.7463   14.0628 F   0  0  0  0  0
   16.3897   -6.6192   13.1077 F   0  0  0  0  0
   17.3888   -4.7733   12.5427 F   0  0  0  0  0
    5.4485    5.2349   -2.6793 H   0  0  0  0  0
    6.6282    6.3712   -1.9822 H   0  0  0  0  0
    4.9565    6.9013   -2.3328 H   0  0  0  0  0
    5.3469    3.7097   -1.0641 H   0  0  0  0  0
    3.8882    4.5221    1.3795 H   0  0  0  0  0
    4.0330    2.0499   -0.2009 H   0  0  0  0  0
    2.9963    2.3899    1.1801 H   0  0  0  0  0
    4.4317    1.3841    2.6773 H   0  0  0  0  0
    5.0776    0.5581    1.2322 H   0  0  0  0  0
    5.5823    4.0494    2.8578 H   0  0  0  0  0
    6.6874    4.3157    1.4786 H   0  0  0  0  0
    9.7788    2.6732    4.6136 H   0  0  0  0  0
    8.2545    3.5804    2.9372 H   0  0  0  0  0
   10.4865    0.7742    6.0402 H   0  0  0  0  0
    8.3645   -2.9633    5.7211 H   0  0  0  0  0
    6.8546   -1.9468    4.0950 H   0  0  0  0  0
   11.1361   -0.9838    7.3296 H   0  0  0  0  0
   11.4134   -2.5571    9.3420 H   0  0  0  0  0
   12.6336   -2.5700    8.0548 H   0  0  0  0  0
   12.4125   -5.0623    7.8611 H   0  0  0  0  0
   11.1545   -5.0568    9.0792 H   0  0  0  0  0
   14.7038   -3.7257    8.7018 H   0  0  0  0  0
   16.4252   -4.0362   10.4240 H   0  0  0  0  0
   13.5574   -6.0664   12.9268 H   0  0  0  0  0
   11.8290   -5.7415   11.2109 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 19  1  0  0  0
 12 13  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 46  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 20  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 54  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL215316

>  <PubChem CID>
22018914

>  <Formula>
C25H25F3N4O2

>  <Molecular Weight>
470.496000

>  <IUPAC Name>
N-[2-(3-acetamidopyrrolidin-1-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]propanamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(=O)NC1CCN(C1)C2=NC3=C(C=C2)C=C(C=C3)NC(=O)CCC4=CC=C(C=C4)C(F)(F)F

>  <Isomeric SMILES>
CC(=O)NC1CCN(C1)C2=NC3=C(C=C2)C=C(C=C3)NC(=O)CCC4=CC=C(C=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H25F3N4O2/c1-16(33)29-21-12-13-32(15-21)23-10-5-18-14-20(8-9-22(18)31-23)30-24(34)11-4-17-2-6-19(7-3-17)25(26,27)28/h2-3,5-10,14,21H,4,11-13,15H2,1H3,(H,29,33)(H,30,34)

>  <InChI Key>
HAEBQPAGVYKXCG-UHFFFAOYSA-N

