
 NAE-111

 44 45  0  0  0  0  0  0  0  0999 V2000
    2.1311    2.5381   -1.2273 C   0  0  0  0  0
    3.5100    3.1324   -1.4684 C   0  0  0  0  0
    4.4954    2.8551   -0.3190 C   0  0  0  0  0
    4.8334    1.4379    0.0002 N   0  0  0  0  0
    5.2511    0.6959   -1.2337 C   0  0  0  0  0
    6.5118    1.2260   -1.9461 C   0  0  0  0  0
    6.9042    0.3696   -3.1309 C   0  0  0  0  0
    7.8410    0.8086   -4.0919 C   0  0  0  0  0
    8.2047   -0.0289   -5.1619 C   0  0  0  0  0
    7.6240   -1.2880   -5.3017 C   0  0  0  0  0
    6.6830   -1.7170   -4.3737 C   0  0  0  0  0
    6.3369   -0.9051   -3.2918 C   0  0  0  0  0
    5.3912   -1.4307   -2.4503 O   0  0  0  0  0
    5.3866   -0.8343   -1.1442 C   0  0  0  0  0
    8.4795    2.1533   -3.9989 C   0  0  0  0  0
    8.7796    2.6719   -2.9327 O   0  0  0  0  0
    8.6940    2.8083   -5.1822 N   0  0  0  0  0
    5.7687    1.3788    1.1698 C   0  0  0  0  0
    5.2580    2.1988    2.3792 C   0  0  0  0  0
    6.0281   -0.0357    1.7130 C   0  0  0  0  0
    1.4673    2.7820   -2.0629 H   0  0  0  0  0
    1.6862    2.9480   -0.3148 H   0  0  0  0  0
    2.1701    1.4494   -1.1326 H   0  0  0  0  0
    3.4017    4.2205   -1.5646 H   0  0  0  0  0
    3.9054    2.7924   -2.4308 H   0  0  0  0  0
    4.0225    3.3154    0.5546 H   0  0  0  0  0
    5.4166    3.4199   -0.5112 H   0  0  0  0  0
    4.4238    0.8097   -1.9459 H   0  0  0  0  0
    7.3571    1.2431   -1.2488 H   0  0  0  0  0
    6.3217    2.2463   -2.2939 H   0  0  0  0  0
    8.9592    0.2818   -5.8801 H   0  0  0  0  0
    7.9098   -1.9350   -6.1276 H   0  0  0  0  0
    6.2247   -2.6980   -4.4783 H   0  0  0  0  0
    4.5332   -1.2620   -0.6075 H   0  0  0  0  0
    6.3022   -1.1624   -0.6492 H   0  0  0  0  0
    8.3049    2.5008   -6.0610 H   0  0  0  0  0
    9.0493    3.7557   -5.1216 H   0  0  0  0  0
    6.7357    1.8112    0.8839 H   0  0  0  0  0
    4.2303    1.9215    2.6399 H   0  0  0  0  0
    5.2988    3.2762    2.1919 H   0  0  0  0  0
    5.8814    2.0325    3.2653 H   0  0  0  0  0
    5.1174   -0.6435    1.7146 H   0  0  0  0  0
    6.3992   -0.0151    2.7446 H   0  0  0  0  0
    6.8106   -0.5415    1.1458 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  5 14  1  0  0  0
  5  6  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 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
NAE-111

>  <PubChem CID>
10084845

>  <Formula>
C16H24N2O2

>  <Molecular Weight>
276.380000

>  <IUPAC Name>
(3R)-3-[propan-2-yl(propyl)amino]-3,4-dihydro-2H-chromene-5-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCN(C1CC2=C(C=CC=C2OC1)C(=O)N)C(C)C

>  <Isomeric SMILES>
CCCN([C@@H]1CC2=C(C=CC=C2OC1)C(=O)N)C(C)C

>  <InChI Std. ID>
InChI=1S/C16H24N2O2/c1-4-8-18(11(2)3)12-9-14-13(16(17)19)6-5-7-15(14)20-10-12/h5-7,11-12H,4,8-10H2,1-3H3,(H2,17,19)/t12-/m1/s1

>  <InChI Key>
HSIWCIOUGIRMGE-GFCCVEGCSA-N

