
 CHEMBL229032

 64 66  0  0  0  0  0  0  0  0999 V2000
   -0.3804   -0.1918    0.9927 C   0  0  0  0  0
    0.8780   -0.2168    0.2471 N   0  0  0  0  0
    2.0192   -0.9632    0.8318 C   0  0  0  0  0
    2.5239   -0.3612    2.1774 C   0  0  0  0  0
    3.2893    0.9511    2.1921 C   0  0  0  0  0
    3.5368    1.7396    1.0626 C   0  0  0  0  0
    4.2494    2.9443    1.1579 C   0  0  0  0  0
    4.7535    3.3627    2.3906 C   0  0  0  0  0
    4.5340    2.5789    3.5232 C   0  0  0  0  0
    3.8038    1.3907    3.4247 C   0  0  0  0  0
    5.6542    4.8236    2.5814 Cl  0  0  0  0  0
    4.4605    3.8664   -0.2895 Cl  0  0  0  0  0
    1.6378   -2.4360    0.9036 C   0  0  0  0  0
    1.3970   -3.1469    2.0190 C   0  0  0  0  0
    1.1601   -4.6168    1.9886 C   0  0  0  0  0
    1.2840   -5.2923    0.9780 O   0  0  0  0  0
    0.8471   -5.1093    3.2310 N   0  0  0  0  0
    0.5484   -6.5245    3.4623 C   0  0  0  0  0
    1.1240   -6.9231    4.8267 C   0  0  0  0  0
    1.3566   -8.4232    4.9921 C   0  0  0  0  0
    0.0820   -9.2625    5.0266 C   0  0  0  0  0
   -0.7153   -9.2043    3.7295 C   0  0  0  0  0
   -1.4734   -7.9794    3.5999 N   0  0  0  0  0
   -0.9803   -6.7152    3.4432 C   0  0  0  0  0
   -1.7717   -5.7750    3.3414 O   0  0  0  0  0
    1.0650    0.3821   -1.0065 C   0  0  0  0  0
    2.0477    0.1476   -1.7090 O   0  0  0  0  0
    0.1082    1.3932   -1.5460 C   0  0  0  0  0
   -0.0310    1.4819   -2.9414 C   0  0  0  0  0
   -0.8704    2.4538   -3.5076 C   0  0  0  0  0
   -1.6006    3.3303   -2.6957 C   0  0  0  0  0
   -1.4365    3.2532   -1.3083 C   0  0  0  0  0
   -0.5532    2.3208   -0.7340 C   0  0  0  0  0
   -2.2112    4.1448   -0.4326 N   0  0  0  0  0
   -2.0527    4.0242    0.7895 O   0  0  0  0  0
   -2.9921    4.9407   -0.9698 O   0  0  0  0  0
   -0.9783    2.5607   -4.9696 N   0  0  0  0  0
   -1.7306    3.4330   -5.4240 O   0  0  0  0  0
   -0.3123    1.7755   -5.6557 O   0  0  0  0  0
   -1.2276    0.0126    0.3334 H   0  0  0  0  0
   -0.3166    0.5760    1.7690 H   0  0  0  0  0
   -0.5714   -1.1554    1.4686 H   0  0  0  0  0
    2.8712   -0.9269    0.1430 H   0  0  0  0  0
    3.2078   -1.0950    2.6279 H   0  0  0  0  0
    1.6769   -0.2495    2.8670 H   0  0  0  0  0
    3.1983    1.4312    0.0806 H   0  0  0  0  0
    4.9300    2.8857    4.4885 H   0  0  0  0  0
    3.6493    0.7973    4.3253 H   0  0  0  0  0
    1.6115   -2.9457   -0.0608 H   0  0  0  0  0
    1.4174   -2.6859    2.9979 H   0  0  0  0  0
    0.4741   -4.4647    3.9149 H   0  0  0  0  0
    0.9917   -7.1134    2.6518 H   0  0  0  0  0
    0.4771   -6.5590    5.6358 H   0  0  0  0  0
    2.0943   -6.4277    4.9651 H   0  0  0  0  0
    2.0167   -8.7843    4.1941 H   0  0  0  0  0
    1.8959   -8.5835    5.9343 H   0  0  0  0  0
    0.3736  -10.3041    5.2098 H   0  0  0  0  0
   -0.5430   -8.9546    5.8742 H   0  0  0  0  0
   -0.0655   -9.3163    2.8556 H   0  0  0  0  0
   -1.4439  -10.0222    3.7163 H   0  0  0  0  0
   -2.4852   -8.0330    3.5626 H   0  0  0  0  0
    0.5373    0.8012   -3.5771 H   0  0  0  0  0
   -2.2720    4.0670   -3.1361 H   0  0  0  0  0
   -0.3765    2.3347    0.3387 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2 26  1  0  0  0
  2  3  1  0  0  0
  3 13  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 47  1  0  0  0
 10 48  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 51  1  0  0  0
 18 24  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 19 20  1  0  0  0
 19 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 22 60  1  0  0  0
 23 24  1  0  0  0
 23 61  1  0  0  0
 24 25  2  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 33  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 37  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 34  1  0  0  0
 33 64  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 37 39  1  0  0  0
 37 38  2  0  0  0
M  CHG  4  34   1  36  -1  37   1  39  -1
M  END

>  <Chemical Name>
CHEMBL229032

>  <PubChem CID>
44426419

>  <Formula>
C25H25Cl2N5O7

>  <Molecular Weight>
578.403000

>  <IUPAC Name>
N-[(E,2R)-1-(3,4-dichlorophenyl)-5-oxo-5-[[(3R)-2-oxoazepan-3-yl]amino]pent-3-en-2-yl]-N-methyl-3,5-dinitrobenzamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CN(C(CC1=CC(=C(C=C1)Cl)Cl)C=CC(=O)NC2CCCCNC2=O)C(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]

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

>  <InChI Std. ID>
InChI=1S/C25H25Cl2N5O7/c1-30(25(35)16-12-18(31(36)37)14-19(13-16)32(38)39)17(10-15-5-7-20(26)21(27)11-15)6-8-23(33)29-22-4-2-3-9-28-24(22)34/h5-8,11-14,17,22H,2-4,9-10H2,1H3,(H,28,34)(H,29,33)/b8-6+/t17-,22+/m0/s1

>  <InChI Key>
JHUKJMFMSFZCSW-KISUKSLOSA-N

