
 SCHEMBL1830278

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.1248   -1.1170   -1.2531 C   0  0  0  0  0
    1.8044   -0.3472    0.0210 C   0  0  0  0  0
    2.6916    0.8991    0.2045 C   0  0  0  0  0
    2.2895    1.6148    1.5075 C   0  0  0  0  0
    3.0666    2.9062    1.7539 C   0  0  0  0  0
    2.6813    3.5844    3.0572 C   0  0  0  0  0
    2.5970    4.9666    2.7271 O   0  0  0  0  0
    2.5765    4.9899    1.3749 C   0  0  0  0  0
    2.7448    3.8998    0.7147 N   0  0  0  0  0
    2.3351    6.2078    0.8585 N   0  0  0  0  0
    4.0530    0.4603    0.3197 O   0  0  0  0  0
    4.9566    0.8886   -0.6144 C   0  0  0  0  0
    6.0368    0.0300   -0.8274 C   0  0  0  0  0
    7.0361    0.3732   -1.7365 C   0  0  0  0  0
    6.9792    1.5788   -2.4302 C   0  0  0  0  0
    5.9137    2.4480   -2.2055 C   0  0  0  0  0
    4.9074    2.1053   -1.2968 C   0  0  0  0  0
    8.3563   -0.7001   -2.0025 Cl  0  0  0  0  0
    1.3992   -1.9245   -1.3966 H   0  0  0  0  0
    3.1198   -1.5698   -1.2040 H   0  0  0  0  0
    2.0836   -0.4636   -2.1300 H   0  0  0  0  0
    1.9313   -1.0276    0.8723 H   0  0  0  0  0
    0.7502   -0.0456   -0.0049 H   0  0  0  0  0
    2.5135    1.5535   -0.6546 H   0  0  0  0  0
    2.4624    0.9419    2.3575 H   0  0  0  0  0
    1.2143    1.8357    1.4775 H   0  0  0  0  0
    4.1464    2.7149    1.7456 H   0  0  0  0  0
    3.4406    3.4391    3.8325 H   0  0  0  0  0
    1.7127    3.2570    3.4512 H   0  0  0  0  0
    2.0115    6.1852   -0.1007 H   0  0  0  0  0
    1.8342    6.8369    1.4710 H   0  0  0  0  0
    6.0892   -0.9091   -0.2845 H   0  0  0  0  0
    7.7599    1.8510   -3.1348 H   0  0  0  0  0
    5.8672    3.4012   -2.7275 H   0  0  0  0  0
    4.1147    2.8256   -1.1270 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3 11  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  5 27  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 35  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL1830278

>  <PubChem CID>
45100816

>  <Formula>
C13H17ClN2O2

>  <Molecular Weight>
268.741000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(CC1COC(=N1)N)OC2=CC(=CC=C2)Cl

>  <Isomeric SMILES>
CC[C@@H](C[C@H]1COC(=N1)N)OC2=CC(=CC=C2)Cl

>  <InChI Std. ID>
InChI=1S/C13H17ClN2O2/c1-2-11(7-10-8-17-13(15)16-10)18-12-5-3-4-9(14)6-12/h3-6,10-11H,2,7-8H2,1H3,(H2,15,16)/t10-,11-/m0/s1

>  <InChI Key>
BEEXOKZWBRZYAE-QWRGUYRKSA-N

