
 CHEMBL3423094

 37 39  0  0  0  0  0  0  0  0999 V2000
    3.4244    1.8812    3.1134 C   0  0  0  0  0
    2.2958    1.7316    2.2583 O   0  0  0  0  0
    2.5553    1.2310    1.0017 C   0  0  0  0  0
    1.6239    1.5840    0.0011 C   0  0  0  0  0
    1.7967    1.1110   -1.3005 C   0  0  0  0  0
    2.8853    0.2911   -1.6092 C   0  0  0  0  0
    3.7948   -0.0595   -0.6139 C   0  0  0  0  0
    3.6348    0.4001    0.6932 C   0  0  0  0  0
    5.2626   -1.1741   -1.0398 Br  0  0  0  0  0
    0.5687    2.4328    0.3929 N   0  0  0  0  0
   -0.4287    2.9723   -0.3806 C   0  0  0  0  0
   -0.6197    2.8080   -1.5761 O   0  0  0  0  0
   -1.3115    3.8839    0.4033 C   0  0  0  0  0
   -1.1484    5.3729    0.2351 C   0  0  0  0  0
   -2.4010    4.6996   -0.2737 C   0  0  0  0  0
   -3.7146    4.9093    0.4430 C   0  0  0  0  0
   -4.1927    6.1957    0.7362 C   0  0  0  0  0
   -5.3996    6.3723    1.4070 C   0  0  0  0  0
   -6.1688    5.2844    1.7962 C   0  0  0  0  0
   -5.7263    3.9990    1.5022 C   0  0  0  0  0
   -4.5139    3.8173    0.8288 C   0  0  0  0  0
   -5.8238    7.6120    1.6835 F   0  0  0  0  0
    4.2211    2.4499    2.6219 H   0  0  0  0  0
    3.7873    0.9101    3.4633 H   0  0  0  0  0
    3.1009    2.4491    3.9912 H   0  0  0  0  0
    1.1028    1.3648   -2.0962 H   0  0  0  0  0
    3.0093   -0.0672   -2.6281 H   0  0  0  0  0
    4.3465    0.0926    1.4510 H   0  0  0  0  0
    0.5977    2.6892    1.3744 H   0  0  0  0  0
   -1.5286    3.5347    1.4091 H   0  0  0  0  0
   -0.4435    5.7354   -0.5063 H   0  0  0  0  0
   -1.1992    5.9860    1.1272 H   0  0  0  0  0
   -2.4796    4.6018   -1.3560 H   0  0  0  0  0
   -3.6226    7.0737    0.4451 H   0  0  0  0  0
   -7.1057    5.4463    2.3187 H   0  0  0  0  0
   -6.3210    3.1364    1.7924 H   0  0  0  0  0
   -4.1836    2.8058    0.5991 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>
CHEMBL3423094

>  <PubChem CID>
118736165

>  <Formula>
C17H15BrFNO2

>  <Molecular Weight>
364.214000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C17H15BrFNO2/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>
WMDYRNARZOYASZ-KGLIPLIRSA-N

