
 CHEMBL2112070

 66 68  0  0  0  0  0  0  0  0999 V2000
   -0.3487   -1.0527    3.4812 C   0  0  0  0  0
   -0.0789   -0.4903    2.1614 N   0  0  0  0  0
    1.2420   -0.7515    1.5432 C   0  0  0  0  0
    2.4446   -0.1935    2.3539 C   0  0  0  0  0
    2.4852    1.3031    2.6024 C   0  0  0  0  0
    3.0786    1.7833    3.7820 C   0  0  0  0  0
    3.1841    3.1561    4.0249 C   0  0  0  0  0
    2.7024    4.0636    3.0863 C   0  0  0  0  0
    2.1284    3.6091    1.9039 C   0  0  0  0  0
    2.0330    2.2362    1.6583 C   0  0  0  0  0
    2.8292    5.7532    3.3833 Cl  0  0  0  0  0
    1.3988   -2.2342    1.2919 C   0  0  0  0  0
    1.5926   -2.7494    0.0643 C   0  0  0  0  0
    1.8012   -4.2061   -0.1369 C   0  0  0  0  0
    1.8599   -5.0017    0.7919 O   0  0  0  0  0
    1.9174   -4.5469   -1.4559 N   0  0  0  0  0
    2.1261   -5.9204   -1.9197 C   0  0  0  0  0
    0.8438   -6.7448   -1.7619 C   0  0  0  0  0
    1.0771   -8.2547   -1.7876 C   0  0  0  0  0
    1.4956   -8.8027   -3.1489 C   0  0  0  0  0
    2.8519   -8.2908   -3.6108 C   0  0  0  0  0
    2.7980   -6.9371   -4.1111 N   0  0  0  0  0
    2.5424   -5.8044   -3.3990 C   0  0  0  0  0
    2.6504   -4.7117   -3.9634 O   0  0  0  0  0
   -0.9737    0.3170    1.4426 C   0  0  0  0  0
   -0.7006    0.7698    0.3295 O   0  0  0  0  0
   -2.3007    0.7304    1.9902 C   0  0  0  0  0
   -3.1762   -0.1335    2.6556 C   0  0  0  0  0
   -4.4272    0.3230    3.1129 C   0  0  0  0  0
   -4.8229    1.6420    2.8286 C   0  0  0  0  0
   -3.9871    2.5066    2.1076 C   0  0  0  0  0
   -2.7223    2.0424    1.7111 C   0  0  0  0  0
   -4.4288    3.9039    1.7379 C   0  0  0  0  0
   -3.6546    4.8637    2.3118 F   0  0  0  0  0
   -4.3783    4.1278    0.3964 F   0  0  0  0  0
   -5.7088    4.1807    2.1131 F   0  0  0  0  0
   -5.3552   -0.5846    3.8877 C   0  0  0  0  0
   -5.7152   -0.0487    5.0863 F   0  0  0  0  0
   -6.5144   -0.8334    3.2222 F   0  0  0  0  0
   -4.8108   -1.7998    4.1700 F   0  0  0  0  0
   -0.9332   -0.3585    4.0884 H   0  0  0  0  0
    0.5743   -1.2724    4.0205 H   0  0  0  0  0
   -0.8982   -1.9900    3.3503 H   0  0  0  0  0
    1.2755   -0.2619    0.5639 H   0  0  0  0  0
    3.3738   -0.4498    1.8263 H   0  0  0  0  0
    2.5029   -0.7095    3.3206 H   0  0  0  0  0
    3.4747    1.0893    4.5210 H   0  0  0  0  0
    3.6490    3.5081    4.9418 H   0  0  0  0  0
    1.7602    4.3128    1.1621 H   0  0  0  0  0
    1.6004    1.9187    0.7121 H   0  0  0  0  0
    1.3943   -2.8981    2.1533 H   0  0  0  0  0
    1.6151   -2.1117   -0.8120 H   0  0  0  0  0
    1.9320   -3.8322   -2.1792 H   0  0  0  0  0
    2.9552   -6.3419   -1.3401 H   0  0  0  0  0
    0.1150   -6.4689   -2.5347 H   0  0  0  0  0
    0.3692   -6.5110   -0.8012 H   0  0  0  0  0
    1.8227   -8.5288   -1.0308 H   0  0  0  0  0
    0.1434   -8.7505   -1.4943 H   0  0  0  0  0
    1.5470   -9.8955   -3.0690 H   0  0  0  0  0
    0.7250   -8.5745   -3.8956 H   0  0  0  0  0
    3.5941   -8.3402   -2.8075 H   0  0  0  0  0
    3.2096   -8.9109   -4.4403 H   0  0  0  0  0
    3.0803   -6.7603   -5.0688 H   0  0  0  0  0
   -2.9088   -1.1758    2.8076 H   0  0  0  0  0
   -5.8041    1.9895    3.1587 H   0  0  0  0  0
   -2.0620    2.7079    1.1514 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2 25  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 50  1  0  0  0
 12 13  2  0  0  0
 12 51  1  0  0  0
 13 14  1  0  0  0
 13 52  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 57  1  0  0  0
 19 58  1  0  0  0
 20 21  1  0  0  0
 20 59  1  0  0  0
 20 60  1  0  0  0
 21 22  1  0  0  0
 21 61  1  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 23 24  2  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 32  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 37  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 32  2  0  0  0
 31 33  1  0  0  0
 32 66  1  0  0  0
 33 36  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 37 40  1  0  0  0
 37 39  1  0  0  0
 37 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112070

>  <PubChem CID>
71452663

>  <Formula>
C27H26ClF6N3O3

>  <Molecular Weight>
589.963000

>  <IUPAC Name>
N-[(E,2S)-1-(4-chlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C(CC1=CC=C(C=C1)Cl)C=CC(=O)NC2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CN([C@@H](CC1=CC=C(C=C1)Cl)/C=C/C(=O)N[C@@H]2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H26ClF6N3O3/c1-37(25(40)17-13-18(26(29,30)31)15-19(14-17)27(32,33)34)21(12-16-5-7-20(28)8-6-16)9-10-23(38)36-22-4-2-3-11-35-24(22)39/h5-10,13-15,21-22H,2-4,11-12H2,1H3,(H,35,39)(H,36,38)/b10-9+/t21-,22-/m1/s1

>  <InChI Key>
ATMHFQDWDFHUDF-CXNSYNGHSA-N

