
 CHEMBL245072

101107  0  0  0  0  0  0  0  0999 V2000
    2.2028    1.8646   -0.6550 C   0  0  0  0  0
    3.0208    0.6599   -1.0930 C   0  0  0  0  0
    2.5431   -0.6763   -0.6898 N   0  0  0  0  0
    2.3363   -0.8340    0.7690 C   0  0  0  0  0
    1.1126   -0.1115    1.3744 C   0  0  0  0  0
    1.1776    1.3439    1.5150 N   0  0  0  0  0
    2.2623    2.0485    0.8441 C   0  0  0  0  0
    0.0841    1.9602    2.1094 C   0  0  0  0  0
   -0.7352    1.3330    2.7841 O   0  0  0  0  0
   -0.0880    3.4515    1.9426 C   0  0  0  0  0
    0.4270    4.2479    3.1366 C   0  0  0  0  0
    1.8711    3.8575    3.5197 C   0  0  0  0  0
    2.8574    4.3956    3.0188 O   0  0  0  0  0
    1.9979    2.7813    4.3731 N   0  0  0  0  0
    3.3105    2.2349    4.6115 C   0  0  0  0  0
    3.3009    1.1236    5.6209 C   0  0  0  0  0
    3.4160    1.4091    6.9892 C   0  0  0  0  0
    3.4495    0.3772    7.9402 C   0  0  0  0  0
    3.3505   -0.9521    7.5018 C   0  0  0  0  0
    3.2148   -1.2430    6.1444 C   0  0  0  0  0
    3.1860   -0.2099    5.2090 C   0  0  0  0  0
    3.6008    0.6764    9.4113 C   0  0  0  0  0
    2.5621    0.2002   10.1515 F   0  0  0  0  0
    4.7248    0.1183    9.9416 F   0  0  0  0  0
    3.6805    2.0077    9.6921 F   0  0  0  0  0
    0.3035    5.6746    2.8719 N   0  0  0  0  0
    1.0608    6.5349    1.9346 C   0  0  0  0  0
    0.8309    7.7054    2.9470 C   0  0  0  0  0
    0.2558    6.6007    3.8640 C   0  0  0  0  0
   -0.0558    6.4973    5.0223 O   0  0  0  0  0
    2.0363    8.4029    3.4460 N   0  0  0  0  0
    2.4929    8.3802    4.8079 C   0  0  0  0  0
    3.1623    9.7403    4.9242 C   0  0  0  0  0
    3.5100   10.0933    3.5774 O   0  0  0  0  0
    2.6813    9.3918    2.7451 C   0  0  0  0  0
    2.5463    9.6357    1.5579 O   0  0  0  0  0
    3.4768    7.2627    5.1153 C   0  0  0  0  0
    3.4527    6.6521    6.3811 C   0  0  0  0  0
    4.3995    5.6846    6.7293 C   0  0  0  0  0
    5.3822    5.3091    5.8173 C   0  0  0  0  0
    5.4119    5.8919    4.5538 C   0  0  0  0  0
    4.4717    6.8653    4.2072 C   0  0  0  0  0
    0.3204    6.6398    0.6492 C   0  0  0  0  0
    0.8050    7.3613   -0.3735 C   0  0  0  0  0
    0.1138    7.4981   -1.6677 C   0  0  0  0  0
   -1.2849    7.4870   -1.7742 C   0  0  0  0  0
   -1.9111    7.6378   -3.0142 C   0  0  0  0  0
   -1.1468    7.8172   -4.1636 C   0  0  0  0  0
    0.2430    7.8522   -4.0719 C   0  0  0  0  0
    0.8694    7.6988   -2.8306 C   0  0  0  0  0
    3.5573   -1.6432   -1.1823 C   0  0  0  0  0
    3.1511   -3.0961   -1.1238 C   0  0  0  0  0
    2.3297   -3.6460   -2.1168 C   0  0  0  0  0
    2.0027   -5.0022   -2.0893 C   0  0  0  0  0
    2.4766   -5.8149   -1.0602 C   0  0  0  0  0
    3.2784   -5.2745   -0.0571 C   0  0  0  0  0
    3.6196   -3.9234   -0.0918 C   0  0  0  0  0
    2.6470    2.7522   -1.1234 H   0  0  0  0  0
    1.1697    1.7996   -1.0151 H   0  0  0  0  0
    4.0560    0.8077   -0.7537 H   0  0  0  0  0
    3.0473    0.6941   -2.1900 H   0  0  0  0  0
    2.1340   -1.8910    0.9750 H   0  0  0  0  0
    3.2470   -0.5823    1.3262 H   0  0  0  0  0
    0.2175   -0.3436    0.7820 H   0  0  0  0  0
    0.9302   -0.5237    2.3760 H   0  0  0  0  0
    2.2276    3.1143    1.0528 H   0  0  0  0  0
    3.2102    1.7032    1.2728 H   0  0  0  0  0
   -1.1634    3.6397    1.8182 H   0  0  0  0  0
    0.3467    3.7851    0.9970 H   0  0  0  0  0
   -0.2016    4.0298    4.0105 H   0  0  0  0  0
    1.1847    2.2321    4.6322 H   0  0  0  0  0
    3.9767    3.0372    4.9406 H   0  0  0  0  0
    3.7141    1.8763    3.6573 H   0  0  0  0  0
    3.4929    2.4473    7.3134 H   0  0  0  0  0
    3.3786   -1.7685    8.2224 H   0  0  0  0  0
    3.1360   -2.2764    5.8151 H   0  0  0  0  0
    3.0854   -0.4512    4.1532 H   0  0  0  0  0
    2.1048    6.2397    1.8002 H   0  0  0  0  0
    0.0575    8.4287    2.6561 H   0  0  0  0  0
    1.6395    8.3301    5.4924 H   0  0  0  0  0
    2.4600   10.4989    5.2905 H   0  0  0  0  0
    4.0515    9.7538    5.5623 H   0  0  0  0  0
    2.6970    6.9296    7.1139 H   0  0  0  0  0
    4.3703    5.2257    7.7144 H   0  0  0  0  0
    6.1151    4.5520    6.0828 H   0  0  0  0  0
    6.1606    5.5844    3.8282 H   0  0  0  0  0
    4.5267    7.2987    3.2113 H   0  0  0  0  0
   -0.6183    6.1030    0.5552 H   0  0  0  0  0
    1.7577    7.8819   -0.2850 H   0  0  0  0  0
   -1.9089    7.3739   -0.8918 H   0  0  0  0  0
   -2.9960    7.6229   -3.0778 H   0  0  0  0  0
   -1.6342    7.9390   -5.1274 H   0  0  0  0  0
    0.8411    8.0036   -4.9668 H   0  0  0  0  0
    1.9556    7.7345   -2.7833 H   0  0  0  0  0
    4.5084   -1.5057   -0.6491 H   0  0  0  0  0
    3.7816   -1.4306   -2.2376 H   0  0  0  0  0
    1.9539   -3.0195   -2.9229 H   0  0  0  0  0
    1.3802   -5.4252   -2.8732 H   0  0  0  0  0
    2.2204   -6.8706   -1.0402 H   0  0  0  0  0
    3.6427   -5.9057    0.7487 H   0  0  0  0  0
    4.2533   -3.5149    0.6919 H   0  0  0  0  0
  1  7  1  0  0  0
  1  2  1  0  0  0
  1 58  1  0  0  0
  1 59  1  0  0  0
  2  3  1  0  0  0
  2 60  1  0  0  0
  2 61  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  4  5  1  0  0  0
  4 62  1  0  0  0
  4 63  1  0  0  0
  5  6  1  0  0  0
  5 64  1  0  0  0
  5 65  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 66  1  0  0  0
  7 67  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 68  1  0  0  0
 10 69  1  0  0  0
 11 26  1  0  0  0
 11 12  1  0  0  0
 11 70  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 71  1  0  0  0
 15 16  1  0  0  0
 15 72  1  0  0  0
 15 73  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 74  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 75  1  0  0  0
 20 21  2  0  0  0
 20 76  1  0  0  0
 21 77  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 29  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 43  1  0  0  0
 27 78  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 28 79  1  0  0  0
 29 30  2  0  0  0
 31 35  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 37  1  0  0  0
 32 80  1  0  0  0
 33 34  1  0  0  0
 33 81  1  0  0  0
 33 82  1  0  0  0
 34 35  1  0  0  0
 35 36  2  0  0  0
 37 38  2  0  0  0
 37 42  1  0  0  0
 38 39  1  0  0  0
 38 83  1  0  0  0
 39 40  2  0  0  0
 39 84  1  0  0  0
 40 41  1  0  0  0
 40 85  1  0  0  0
 41 42  2  0  0  0
 41 86  1  0  0  0
 42 87  1  0  0  0
 43 44  2  0  0  0
 43 88  1  0  0  0
 44 45  1  0  0  0
 44 89  1  0  0  0
 45 46  2  0  0  0
 45 50  1  0  0  0
 46 47  1  0  0  0
 46 90  1  0  0  0
 47 48  2  0  0  0
 47 91  1  0  0  0
 48 49  1  0  0  0
 48 92  1  0  0  0
 49 50  2  0  0  0
 49 93  1  0  0  0
 50 94  1  0  0  0
 51 52  1  0  0  0
 51 95  1  0  0  0
 51 96  1  0  0  0
 52 53  2  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53 97  1  0  0  0
 54 55  2  0  0  0
 54 98  1  0  0  0
 55 56  1  0  0  0
 55 99  1  0  0  0
 56 57  2  0  0  0
 56100  1  0  0  0
 57101  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL245072

>  <PubChem CID>
44428494

>  <Formula>
C44H44F3N5O5

>  <Molecular Weight>
779.861000

>  <IUPAC Name>
(2S)-4-(4-benzyl-1,4-diazepan-1-yl)-4-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CN(CCN(C1)C(=O)CC(C(=O)NCC2=CC(=CC=C2)C(F)(F)F)N3C(C(C3=O)N4C(COC4=O)C5=CC=CC=C5)C=CC6=CC=CC=C6)CC7=CC=CC=C7

>  <Isomeric SMILES>
C1CN(CCN(C1)C(=O)C[C@@H](C(=O)NCC2=CC(=CC=C2)C(F)(F)F)N3[C@@H]([C@@H](C3=O)N4[C@H](COC4=O)C5=CC=CC=C5)/C=C/C6=CC=CC=C6)CC7=CC=CC=C7

>  <InChI Std. ID>
InChI=1S/C44H44F3N5O5/c45-44(46,47)35-19-10-16-33(26-35)28-48-41(54)37(27-39(53)50-23-11-22-49(24-25-50)29-32-14-6-2-7-15-32)51-36(21-20-31-12-4-1-5-13-31)40(42(51)55)52-38(30-57-43(52)56)34-17-8-3-9-18-34/h1-10,12-21,26,36-38,40H,11,22-25,27-30H2,(H,48,54)/b21-20+/t36-,37+,38-,40+/m1/s1

>  <InChI Key>
AACVFPBDJIZOLP-CCGNRUJASA-N

