
 Dimebolin

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.7914    0.0135   -0.0296 C   0  0  0  0  0
    2.2915   -0.0276   -0.0237 C   0  0  0  0  0
    2.9498   -1.2679   -0.0064 C   0  0  0  0  0
    4.3595   -1.3232   -0.0076 C   0  0  0  0  0
    5.0832   -0.1248   -0.0206 C   0  0  0  0  0
    4.4406    1.1236   -0.0406 C   0  0  0  0  0
    3.0413    1.1500   -0.0443 C   0  0  0  0  0
    6.4277   -0.4575   -0.0010 N   0  0  0  0  0
    6.5612   -1.8188    0.0076 C   0  0  0  0  0
    5.3037   -2.3879    0.0044 C   0  0  0  0  0
    5.0737   -3.8667    0.0472 C   0  0  0  0  0
    6.2970   -4.5893   -0.3861 N   0  0  0  0  0
    7.5025   -4.0919    0.3187 C   0  0  0  0  0
    7.8220   -2.6121   -0.0168 C   0  0  0  0  0
    6.1270   -6.0242   -0.1692 C   0  0  0  0  0
    7.5228    0.4999    0.0412 C   0  0  0  0  0
    7.8340    0.9235    1.4761 C   0  0  0  0  0
    8.9749    1.8988    1.5402 C   0  0  0  0  0
    8.7566    3.2688    1.4562 C   0  0  0  0  0
    9.7381    4.1973    1.4971 N   0  0  0  0  0
   11.0105    3.7559    1.6331 C   0  0  0  0  0
   11.3263    2.4036    1.7118 C   0  0  0  0  0
   10.2957    1.4673    1.6645 C   0  0  0  0  0
   12.0838    4.8015    1.6727 C   0  0  0  0  0
    0.4167    1.0422   -0.0116 H   0  0  0  0  0
    0.3967   -0.5013    0.8524 H   0  0  0  0  0
    0.4050   -0.4702   -0.9324 H   0  0  0  0  0
    2.3757   -2.1900    0.0039 H   0  0  0  0  0
    5.0011    2.0521   -0.0568 H   0  0  0  0  0
    2.5392    2.1156   -0.0645 H   0  0  0  0  0
    4.7949   -4.1476    1.0712 H   0  0  0  0  0
    4.2435   -4.1276   -0.6191 H   0  0  0  0  0
    7.3735   -4.2008    1.4045 H   0  0  0  0  0
    8.3765   -4.6926    0.0374 H   0  0  0  0  0
    8.5512   -2.2234    0.7013 H   0  0  0  0  0
    8.2622   -2.5513   -1.0194 H   0  0  0  0  0
    6.9923   -6.5757   -0.5525 H   0  0  0  0  0
    5.2519   -6.3955   -0.7139 H   0  0  0  0  0
    6.0037   -6.2712    0.8914 H   0  0  0  0  0
    7.2452    1.3575   -0.5823 H   0  0  0  0  0
    8.3947    0.0372   -0.4356 H   0  0  0  0  0
    8.0727    0.0447    2.0895 H   0  0  0  0  0
    6.9478    1.3708    1.9450 H   0  0  0  0  0
    7.7548    3.6775    1.3521 H   0  0  0  0  0
   12.3559    2.0761    1.8131 H   0  0  0  0  0
   10.5310    0.4083    1.7309 H   0  0  0  0  0
   13.0569    4.3732    1.9326 H   0  0  0  0  0
   11.8381    5.5592    2.4234 H   0  0  0  0  0
   12.1677    5.2840    0.6946 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 29  1  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 24 48  1  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
Dimebolin

>  <PubChem CID>
197033

>  <Formula>
C21H25N3

>  <Molecular Weight>
319.452000

>  <IUPAC Name>
2,8-dimethyl-5-[2-(6-methylpyridin-3-yl)ethyl]-3,4-dihydro-1H-pyrido[4,3-b]indole

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CN=C(C=C4)C

>  <Isomeric SMILES>
CC1=CC2=C(C=C1)N(C3=C2CN(CC3)C)CCC4=CN=C(C=C4)C

>  <InChI Std. ID>
InChI=1S/C21H25N3/c1-15-4-7-20-18(12-15)19-14-23(3)10-9-21(19)24(20)11-8-17-6-5-16(2)22-13-17/h4-7,12-13H,8-11,14H2,1-3H3

>  <InChI Key>
JNODQFNWMXFMEV-UHFFFAOYSA-N

