
 benalfocin

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.0324    0.1286   -0.0016 C   0  0  0  0  0
    2.4966    0.0340    0.0479 N   0  0  0  0  0
    2.9075   -1.3563   -0.2251 C   0  0  0  0  0
    4.3996   -1.6393    0.0084 C   0  0  0  0  0
    5.2634   -1.2366   -1.1655 C   0  0  0  0  0
    5.3642    0.1149   -1.5637 C   0  0  0  0  0
    4.6060    1.1643   -0.7796 C   0  0  0  0  0
    3.0822    1.0067   -0.8957 C   0  0  0  0  0
    6.1573    0.4290   -2.6831 C   0  0  0  0  0
    6.8396   -0.5726   -3.3810 C   0  0  0  0  0
    6.7435   -1.8993   -2.9758 C   0  0  0  0  0
    5.9606   -2.2298   -1.8740 C   0  0  0  0  0
    6.3277    2.0441   -3.2796 Cl  0  0  0  0  0
    0.7008    1.1399    0.2580 H   0  0  0  0  0
    0.5761   -0.5446    0.7324 H   0  0  0  0  0
    0.6373   -0.1215   -0.9930 H   0  0  0  0  0
    2.6098   -1.6633   -1.2367 H   0  0  0  0  0
    2.3636   -2.0053    0.4742 H   0  0  0  0  0
    4.7601   -1.1531    0.9236 H   0  0  0  0  0
    4.5142   -2.7162    0.1880 H   0  0  0  0  0
    4.9258    1.1412    0.2704 H   0  0  0  0  0
    4.8635    2.1732   -1.1178 H   0  0  0  0  0
    2.6568    1.9913   -0.6592 H   0  0  0  0  0
    2.7923    0.7789   -1.9302 H   0  0  0  0  0
    7.4479   -0.3220   -4.2458 H   0  0  0  0  0
    7.2743   -2.6762   -3.5208 H   0  0  0  0  0
    5.8905   -3.2733   -1.5729 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  2  0  0  0
 11 26  1  0  0  0
 12 27  1  0  0  0
M  END

>  <Chemical Name>
benalfocin

>  <PubChem CID>
123981

>  <Formula>
C11H14ClN

>  <Molecular Weight>
195.690000

>  <IUPAC Name>
6-chloro-3-methyl-1,2,4,5-tetrahydro-3-benzazepine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CN1CCC2=C(CC1)C(=CC=C2)Cl

>  <Isomeric SMILES>
CN1CCC2=C(CC1)C(=CC=C2)Cl

>  <InChI Std. ID>
InChI=1S/C11H14ClN/c1-13-7-5-9-3-2-4-11(12)10(9)6-8-13/h2-4H,5-8H2,1H3

>  <InChI Key>
RSRUDTPYRBLHEO-UHFFFAOYSA-N

