
 HEAT

 43 45  0  0  0  0  0  0  0  0999 V2000
   -2.3334    1.6981   -0.0514 C   0  0  0  0  0
   -1.4368    2.7792    0.5417 C   0  0  0  0  0
   -0.0433    2.2621    0.7662 C   0  0  0  0  0
    1.0424    3.1500    0.7533 C   0  0  0  0  0
    2.3410    2.6867    0.9751 C   0  0  0  0  0
    2.5686    1.3348    1.2229 C   0  0  0  0  0
    1.4961    0.4449    1.2556 C   0  0  0  0  0
    0.1915    0.9054    1.0331 C   0  0  0  0  0
   -0.9371   -0.0636    1.0879 C   0  0  0  0  0
   -0.7112   -1.2351    1.3871 O   0  0  0  0  0
   -2.3525    0.4545    0.8440 C   0  0  0  0  0
   -3.1968   -0.6813    0.2363 C   0  0  0  0  0
   -4.5996   -0.2907    0.0270 N   0  0  0  0  0
   -5.3573   -1.4174   -0.5406 C   0  0  0  0  0
   -6.8134   -1.0173   -0.8227 C   0  0  0  0  0
   -7.6369   -2.1644   -1.3658 C   0  0  0  0  0
   -7.3192   -2.7513   -2.6001 C   0  0  0  0  0
   -8.0790   -3.8109   -3.0992 C   0  0  0  0  0
   -9.1658   -4.2805   -2.3736 C   0  0  0  0  0
   -9.5073   -3.7069   -1.1539 C   0  0  0  0  0
   -8.7426   -2.6499   -0.6517 C   0  0  0  0  0
   -9.8816   -5.3149   -2.8993 O   0  0  0  0  0
   -3.3440    2.1054   -0.1687 H   0  0  0  0  0
   -1.9736    1.4327   -1.0545 H   0  0  0  0  0
   -1.8430    3.1290    1.4985 H   0  0  0  0  0
   -1.4156    3.6345   -0.1441 H   0  0  0  0  0
    0.8843    4.2102    0.5652 H   0  0  0  0  0
    3.1766    3.3821    0.9551 H   0  0  0  0  0
    3.5795    0.9735    1.3954 H   0  0  0  0  0
    1.6800   -0.6086    1.4576 H   0  0  0  0  0
   -2.7626    0.7210    1.8277 H   0  0  0  0  0
   -3.1644   -1.5547    0.8997 H   0  0  0  0  0
   -2.7521   -0.9848   -0.7205 H   0  0  0  0  0
   -5.0126   -0.0348    0.9243 H   0  0  0  0  0
   -5.3395   -2.2673    0.1534 H   0  0  0  0  0
   -4.8796   -1.7418   -1.4728 H   0  0  0  0  0
   -6.8493   -0.1911   -1.5442 H   0  0  0  0  0
   -7.2722   -0.6407    0.1007 H   0  0  0  0  0
   -6.4772   -2.3874   -3.1850 H   0  0  0  0  0
   -7.8241   -4.2654   -4.0524 H   0  0  0  0  0
  -10.3588   -4.0635   -0.5835 H   0  0  0  0  0
   -9.0186   -2.2065    0.3024 H   0  0  0  0  0
  -10.6031   -5.5331   -2.2874 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
HEAT

>  <PubChem CID>
34772

>  <Formula>
C19H21NO2

>  <Molecular Weight>
295.382000

>  <IUPAC Name>
2-[[2-(4-hydroxyphenyl)ethylamino]methyl]-3,4-dihydro-2H-naphthalen-1-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC=C(C=C3)O

>  <Isomeric SMILES>
C1CC2=CC=CC=C2C(=O)C1CNCCC3=CC=C(C=C3)O

>  <InChI Std. ID>
InChI=1S/C19H21NO2/c21-17-9-5-14(6-10-17)11-12-20-13-16-8-7-15-3-1-2-4-18(15)19(16)22/h1-6,9-10,16,20-21H,7-8,11-13H2

>  <InChI Key>
PZZOEXPDTYIBPI-UHFFFAOYSA-N

