
 300576-59-4

 39 40  0  0  0  0  0  0  0  0999 V2000
    3.1324    0.4280   -0.3242 C   0  0  0  0  0
    4.2141    1.4802   -0.5524 C   0  0  0  0  0
    4.5900    2.1773    0.7717 C   0  0  0  0  0
    5.6318    3.2232    0.6317 N   0  0  0  0  0
    5.2535    4.3478   -0.2463 C   0  0  0  0  0
    6.0154    4.2846   -1.5744 C   0  0  0  0  0
    7.4223    4.3752   -1.4146 O   0  0  0  0  0
    7.9309    3.8054   -0.2100 C   0  0  0  0  0
    7.0093    2.7101    0.4150 C   0  0  0  0  0
    7.6196    2.3088    1.7652 C   0  0  0  0  0
    7.6444    3.4136    2.6013 O   0  0  0  0  0
    8.0923    4.6257    2.1818 C   0  0  0  0  0
    8.2720    4.8837    0.8039 C   0  0  0  0  0
    8.7829    6.1261    0.3935 C   0  0  0  0  0
    9.0788    7.1159    1.3434 C   0  0  0  0  0
    8.8710    6.8607    2.7034 C   0  0  0  0  0
    8.3815    5.6201    3.1212 C   0  0  0  0  0
    9.5599    8.3153    0.9580 O   0  0  0  0  0
    0.7844    2.9844    2.1510 Cl  0  0  0  0  0
    2.8735   -0.0557   -1.2896 H   0  0  0  0  0
    2.2169    0.8984    0.0934 H   0  0  0  0  0
    3.4950   -0.3525    0.3782 H   0  0  0  0  0
    3.8227    2.2200   -1.2807 H   0  0  0  0  0
    5.0959    0.9763   -0.9966 H   0  0  0  0  0
    4.9210    1.4129    1.5048 H   0  0  0  0  0
    3.6776    2.6471    1.1989 H   0  0  0  0  0
    5.5191    5.3000    0.2612 H   0  0  0  0  0
    4.1562    4.3818   -0.4243 H   0  0  0  0  0
    5.6877    5.1465   -2.1929 H   0  0  0  0  0
    5.7673    3.3546   -2.1271 H   0  0  0  0  0
    8.8974    3.3246   -0.4768 H   0  0  0  0  0
    6.9993    1.8476   -0.2831 H   0  0  0  0  0
    8.6588    1.9462    1.6025 H   0  0  0  0  0
    7.0570    1.4890    2.2551 H   0  0  0  0  0
    8.9403    6.3285   -0.6586 H   0  0  0  0  0
    9.0967    7.6232    3.4381 H   0  0  0  0  0
    8.2365    5.4272    4.1765 H   0  0  0  0  0
    9.7142    8.5264    0.0258 H   0  0  0  0  0
    0.7924    3.3992    0.8395 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
M  END

>  <Chemical Name>
300576-59-4

>  <PubChem CID>
11957668

>  <Formula>
C14H20ClNO3

>  <Molecular Weight>
285.768000

>  <IUPAC Name>
(4aR,10bR)-4-propyl-3,4a,5,10b-tetrahydro-2H-chromeno[4,3-b][1,4]oxazin-9-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1CCOC2C1COC3=C2C=C(C=C3)O.Cl

>  <Isomeric SMILES>
CCCN1CCO[C@H]2[C@H]1COC3=C2C=C(C=C3)O.Cl

>  <InChI Std. ID>
InChI=1S/C14H19NO3.ClH/c1-2-5-15-6-7-17-14-11-8-10(16)3-4-13(11)18-9-12(14)15;/h3-4,8,12,14,16H,2,5-7,9H2,1H3;1H/t12-,14-;/m1./s1

>  <InChI Key>
DCFXOTRONMKUJB-QMDUSEKHSA-N

