
 CHEMBL216576

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.2955   -1.1894    0.1929 C   0  0  0  0  0
   -0.3313    0.0263   -0.4976 C   0  0  0  0  0
    0.7992    0.8962   -0.7988 N   0  0  0  0  0
    2.0705    0.2891   -0.4232 C   0  0  0  0  0
    1.7491   -1.2106   -0.2883 C   0  0  0  0  0
    1.9352   -2.0426   -1.5482 C   0  0  0  0  0
    1.7788   -1.5180   -2.8401 C   0  0  0  0  0
    1.9756   -2.3184   -3.9677 C   0  0  0  0  0
    2.3217   -3.6587   -3.8221 C   0  0  0  0  0
    2.4659   -4.2012   -2.5482 C   0  0  0  0  0
    2.2716   -3.4006   -1.4201 C   0  0  0  0  0
    0.6204    2.2254   -1.0860 C   0  0  0  0  0
   -0.6183    2.7579   -0.9663 N   0  0  0  0  0
   -0.8258    4.0632   -1.2450 C   0  0  0  0  0
    0.2009    4.8989   -1.7092 C   0  0  0  0  0
    1.4715    4.3496   -1.8494 C   0  0  0  0  0
    1.6801    3.0134   -1.5231 C   0  0  0  0  0
   -0.0476    6.2507   -2.0104 C   0  0  0  0  0
   -1.3120    6.8101   -1.8117 C   0  0  0  0  0
   -2.3322    5.9914   -1.3355 C   0  0  0  0  0
   -2.0811    4.6309   -1.0697 C   0  0  0  0  0
   -1.4584    8.1793   -2.1145 N   0  0  0  0  0
   -2.5272    9.0028   -1.8048 C   0  0  0  0  0
   -3.5454    8.6740   -1.2073 O   0  0  0  0  0
   -2.3266   10.4190   -2.3243 C   0  0  0  0  0
   -2.9777   11.4441   -1.3998 C   0  0  0  0  0
   -2.8055   12.8552   -1.9105 C   0  0  0  0  0
   -3.7808   13.4303   -2.7345 C   0  0  0  0  0
   -3.6371   14.7406   -3.1979 C   0  0  0  0  0
   -2.5111   15.5002   -2.8513 C   0  0  0  0  0
   -1.5260   14.9155   -2.0408 C   0  0  0  0  0
   -1.6709   13.6051   -1.5764 C   0  0  0  0  0
   -2.3517   16.9237   -3.3258 C   0  0  0  0  0
   -2.2535   17.8093   -2.2952 F   0  0  0  0  0
   -1.2285   17.1002   -4.0763 F   0  0  0  0  0
   -3.3861   17.3635   -4.0962 F   0  0  0  0  0
    0.2805   -1.0250    1.2782 H   0  0  0  0  0
   -0.2591   -2.1114   -0.0089 H   0  0  0  0  0
   -1.0706    0.4888    0.1655 H   0  0  0  0  0
   -0.8283   -0.2731   -1.4273 H   0  0  0  0  0
    2.8712    0.4680   -1.1478 H   0  0  0  0  0
    2.3847    0.6902    0.5486 H   0  0  0  0  0
    2.4023   -1.6347    0.4855 H   0  0  0  0  0
    1.4975   -0.4779   -2.9920 H   0  0  0  0  0
    1.8546   -1.8919   -4.9602 H   0  0  0  0  0
    2.4737   -4.2798   -4.7005 H   0  0  0  0  0
    2.7301   -5.2489   -2.4314 H   0  0  0  0  0
    2.3895   -3.8467   -0.4347 H   0  0  0  0  0
    2.3078    4.9453   -2.2034 H   0  0  0  0  0
    2.6738    2.6005   -1.6453 H   0  0  0  0  0
    0.7694    6.8672   -2.3767 H   0  0  0  0  0
   -3.3375    6.3658   -1.1719 H   0  0  0  0  0
   -2.8928    4.0067   -0.7066 H   0  0  0  0  0
   -0.6524    8.6221   -2.5372 H   0  0  0  0  0
   -2.7674   10.4661   -3.3275 H   0  0  0  0  0
   -1.2571   10.6387   -2.4253 H   0  0  0  0  0
   -2.5462   11.3677   -0.3931 H   0  0  0  0  0
   -4.0472   11.2320   -1.2764 H   0  0  0  0  0
   -4.6683   12.8638   -3.0109 H   0  0  0  0  0
   -4.4171   15.1684   -3.8266 H   0  0  0  0  0
   -0.6422   15.4872   -1.7601 H   0  0  0  0  0
   -0.8972   13.1796   -0.9406 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 11  2  0  0  0
 10 47  1  0  0  0
 11 48  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 21  1  0  0  0
 14 15  2  0  0  0
 15 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 22 54  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 61  1  0  0  0
 32 62  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL216576

>  <PubChem CID>
44417917

>  <Formula>
C29H26F3N3O

>  <Molecular Weight>
489.542000

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

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CC1C2=CC=CC=C2)C3=NC4=C(C=C3)C=C(C=C4)NC(=O)CCC5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CN(CC1C2=CC=CC=C2)C3=NC4=C(C=C3)C=C(C=C4)NC(=O)CCC5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C29H26F3N3O/c30-29(31,32)24-10-6-20(7-11-24)8-15-28(36)33-25-12-13-26-22(18-25)9-14-27(34-26)35-17-16-23(19-35)21-4-2-1-3-5-21/h1-7,9-14,18,23H,8,15-17,19H2,(H,33,36)

>  <InChI Key>
BYTPBLLHHBOSEQ-UHFFFAOYSA-N

