
 CHEMBL3423099

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.5307    2.1884   -1.0160 C   0  0  0  0  0
    3.2734    2.3307   -0.3615 O   0  0  0  0  0
    2.6924    1.1680    0.0939 C   0  0  0  0  0
    1.2983    1.2282    0.3100 C   0  0  0  0  0
    0.6225    0.0926    0.7619 C   0  0  0  0  0
    1.3240   -1.0888    1.0151 C   0  0  0  0  0
    2.7021   -1.1319    0.8227 C   0  0  0  0  0
    3.3932   -0.0100    0.3658 C   0  0  0  0  0
    3.6473   -2.7289    1.1884 Br  0  0  0  0  0
    0.6648    2.4599    0.0369 N   0  0  0  0  0
   -0.6670    2.7793    0.1643 C   0  0  0  0  0
   -1.5667    2.0504    0.5585 O   0  0  0  0  0
   -0.9684    4.1905   -0.2235 C   0  0  0  0  0
   -2.3623    4.5924   -0.6312 C   0  0  0  0  0
   -1.8208    5.0420    0.7049 C   0  0  0  0  0
   -1.4449    6.4859    0.9371 C   0  0  0  0  0
   -0.2090    6.8281    1.5113 C   0  0  0  0  0
    0.1366    8.1620    1.7354 C   0  0  0  0  0
   -0.7434    9.1861    1.3999 C   0  0  0  0  0
   -1.9795    8.8714    0.8418 C   0  0  0  0  0
   -2.3240    7.5352    0.6184 C   0  0  0  0  0
    1.6637    8.5417    2.4324 Cl  0  0  0  0  0
    4.4850    1.4320   -1.8065 H   0  0  0  0  0
    5.3234    1.9626   -0.2963 H   0  0  0  0  0
    4.7708    3.1469   -1.4855 H   0  0  0  0  0
   -0.4501    0.0944    0.9269 H   0  0  0  0  0
    0.7826   -1.9635    1.3669 H   0  0  0  0  0
    4.4690   -0.0704    0.2420 H   0  0  0  0  0
    1.3044    3.1809   -0.2803 H   0  0  0  0  0
   -0.1741    4.6975   -0.7651 H   0  0  0  0  0
   -3.1392    3.8348   -0.6284 H   0  0  0  0  0
   -2.4598    5.3127   -1.4355 H   0  0  0  0  0
   -2.2445    4.5362    1.5724 H   0  0  0  0  0
    0.4868    6.0398    1.7905 H   0  0  0  0  0
   -0.4763   10.2245    1.5749 H   0  0  0  0  0
   -2.6783    9.6628    0.5826 H   0  0  0  0  0
   -3.2982    7.3067    0.1894 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 31  1  0  0  0
 14 32  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 20 21  2  0  0  0
 20 36  1  0  0  0
 21 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3423099

>  <PubChem CID>
118736170

>  <Formula>
C17H15BrClNO2

>  <Molecular Weight>
380.666000

>  <IUPAC Name>
(1S,2S)-N-(4-bromo-2-methoxyphenyl)-2-(3-chlorophenyl)cyclopropane-1-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
COC1=C(C=CC(=C1)Br)NC(=O)C2CC2C3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)Br)NC(=O)[C@H]2C[C@@H]2C3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C17H15BrClNO2/c1-22-16-8-11(18)5-6-15(16)20-17(21)14-9-13(14)10-3-2-4-12(19)7-10/h2-8,13-14H,9H2,1H3,(H,20,21)/t13-,14+/m1/s1

>  <InChI Key>
CUSGRISDZAGOMU-KGLIPLIRSA-N

