
 SCHEMBL3617893

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.0162   -0.4826    0.1866 C   0  0  0  0  0
   -0.3669   -1.1047    0.2528 C   0  0  0  0  0
   -0.4917   -1.5682    1.6460 N   0  0  0  0  0
    0.4564   -0.9408    2.2529 C   0  0  0  0  0
    1.3259   -0.1882    1.5415 O   0  0  0  0  0
    0.7287   -0.9741    3.5697 N   0  0  0  0  0
   -0.5418   -2.2669   -0.7212 C   0  0  0  0  0
   -1.9693   -2.8211   -0.6932 C   0  0  0  0  0
   -2.1396   -3.9655   -1.6627 C   0  0  0  0  0
   -2.5189   -3.7252   -2.9906 C   0  0  0  0  0
   -2.6608   -4.7896   -3.8814 C   0  0  0  0  0
   -2.4243   -6.0980   -3.4652 C   0  0  0  0  0
   -2.0396   -6.3447   -2.1477 C   0  0  0  0  0
   -1.8951   -5.2835   -1.2519 C   0  0  0  0  0
   -3.1299   -4.4833   -5.5090 Cl  0  0  0  0  0
    1.7804   -1.1607   -0.2084 H   0  0  0  0  0
    1.0209    0.4373   -0.4060 H   0  0  0  0  0
   -1.1317   -0.3394    0.0684 H   0  0  0  0  0
    1.6909   -0.7740    3.8056 H   0  0  0  0  0
    0.3215   -1.7665    4.0488 H   0  0  0  0  0
    0.1685   -3.0686   -0.4792 H   0  0  0  0  0
   -0.3003   -1.9268   -1.7364 H   0  0  0  0  0
   -2.6875   -2.0284   -0.9386 H   0  0  0  0  0
   -2.2318   -3.1638    0.3153 H   0  0  0  0  0
   -2.7056   -2.7091   -3.3292 H   0  0  0  0  0
   -2.5366   -6.9262   -4.1592 H   0  0  0  0  0
   -1.8521   -7.3632   -1.8173 H   0  0  0  0  0
   -1.5919   -5.4888   -0.2267 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 26  1  0  0  0
 13 14  2  0  0  0
 13 27  1  0  0  0
 14 28  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL3617893

>  <PubChem CID>
24963281

>  <Formula>
C11H13ClN2O

>  <Molecular Weight>
224.688000

>  <IUPAC Name>
(4S)-4-[2-(3-chlorophenyl)ethyl]-4,5-dihydro-1,3-oxazol-2-amine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1C(N=C(O1)N)CCC2=CC(=CC=C2)Cl

>  <Isomeric SMILES>
C1[C@@H](N=C(O1)N)CCC2=CC(=CC=C2)Cl

>  <InChI Std. ID>
InChI=1S/C11H13ClN2O/c12-9-3-1-2-8(6-9)4-5-10-7-15-11(13)14-10/h1-3,6,10H,4-5,7H2,(H2,13,14)/t10-/m0/s1

>  <InChI Key>
BAEATDWNNSUWEE-JTQLQIEISA-N

