
 INDORAMIN

 51 54  0  0  0  0  0  0  0  0999 V2000
    0.8049    1.3815    0.1952 C   0  0  0  0  0
   -0.7220    1.4263    0.0863 C   0  0  0  0  0
   -1.2255    0.5148   -0.9497 N   0  0  0  0  0
   -0.7789   -0.8687   -0.6942 C   0  0  0  0  0
    0.7421   -0.9757   -0.6098 C   0  0  0  0  0
    1.3195   -0.0359    0.4527 C   0  0  0  0  0
    1.0052   -0.4562    1.8197 N   0  0  0  0  0
    1.5356   -1.6016    2.3795 C   0  0  0  0  0
    2.2654   -2.3779    1.7764 O   0  0  0  0  0
    1.2039   -1.8445    3.8147 C   0  0  0  0  0
    0.0572   -1.3115    4.4205 C   0  0  0  0  0
   -0.2025   -1.5593    5.7706 C   0  0  0  0  0
    0.6725   -2.3478    6.5178 C   0  0  0  0  0
    1.8030   -2.8991    5.9161 C   0  0  0  0  0
    2.0669   -2.6517    4.5677 C   0  0  0  0  0
   -2.7045    0.5328   -1.0426 C   0  0  0  0  0
   -3.3142    1.9010   -1.3966 C   0  0  0  0  0
   -4.8001    1.8261   -1.5813 C   0  0  0  0  0
   -5.7545    1.9327   -0.5873 C   0  0  0  0  0
   -6.9906    1.8218   -1.1641 N   0  0  0  0  0
   -6.8685    1.6451   -2.5219 C   0  0  0  0  0
   -7.8553    1.4940   -3.5037 C   0  0  0  0  0
   -7.4335    1.3300   -4.8262 C   0  0  0  0  0
   -6.0792    1.3152   -5.1502 C   0  0  0  0  0
   -5.1060    1.4672   -4.1557 C   0  0  0  0  0
   -5.5043    1.6387   -2.8139 C   0  0  0  0  0
    1.2412    1.7591   -0.7390 H   0  0  0  0  0
    1.1326    2.0591    0.9931 H   0  0  0  0  0
   -0.9885    2.4601   -0.1578 H   0  0  0  0  0
   -1.1735    1.1956    1.0597 H   0  0  0  0  0
   -1.2272   -1.2579    0.2294 H   0  0  0  0  0
   -1.1150   -1.5172   -1.5131 H   0  0  0  0  0
    1.0202   -2.0171   -0.4166 H   0  0  0  0  0
    1.1724   -0.7161   -1.5862 H   0  0  0  0  0
    2.4140   -0.0400    0.3726 H   0  0  0  0  0
    0.6505    0.2479    2.4505 H   0  0  0  0  0
   -0.6594   -0.7251    3.8530 H   0  0  0  0  0
   -1.0912   -1.1447    6.2395 H   0  0  0  0  0
    0.4675   -2.5424    7.5681 H   0  0  0  0  0
    2.4785   -3.5250    6.4947 H   0  0  0  0  0
    2.9495   -3.0881    4.1039 H   0  0  0  0  0
   -3.1465    0.1707   -0.1041 H   0  0  0  0  0
   -3.0073   -0.1784   -1.8235 H   0  0  0  0  0
   -2.8465    2.2924   -2.3082 H   0  0  0  0  0
   -3.1109    2.6281   -0.6014 H   0  0  0  0  0
   -5.6574    2.0813    0.4797 H   0  0  0  0  0
   -7.8711    1.8667   -0.6707 H   0  0  0  0  0
   -8.9112    1.5049   -3.2545 H   0  0  0  0  0
   -8.1747    1.2125   -5.6131 H   0  0  0  0  0
   -5.7717    1.1860   -6.1848 H   0  0  0  0  0
   -4.0526    1.4547   -4.4199 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
INDORAMIN

>  <PubChem CID>
33625

>  <Formula>
C22H25N3O

>  <Molecular Weight>
347.462000

>  <IUPAC Name>
N-[1-[2-(1H-indol-3-yl)ethyl]piperidin-4-yl]benzamide

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
C1CN(CCC1NC(=O)C2=CC=CC=C2)CCC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C22H25N3O/c26-22(17-6-2-1-3-7-17)24-19-11-14-25(15-12-19)13-10-18-16-23-21-9-5-4-8-20(18)21/h1-9,16,19,23H,10-15H2,(H,24,26)

>  <InChI Key>
JXZZEXZZKAWDSP-UHFFFAOYSA-N

