
 Roxindole

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.4630   -1.4034   -1.6326 C   0  0  0  0  0
    1.0198   -0.8422   -0.3135 C   0  0  0  0  0
    1.5832    0.5093   -0.4817 N   0  0  0  0  0
    2.6738    0.4977   -1.4678 C   0  0  0  0  0
    2.4449   -0.3773   -2.6679 C   0  0  0  0  0
    1.4470   -1.2745   -2.7701 C   0  0  0  0  0
    1.2881   -2.1446   -3.9599 C   0  0  0  0  0
    2.4064   -2.6169   -4.6683 C   0  0  0  0  0
    2.2613   -3.4540   -5.7786 C   0  0  0  0  0
    0.9928   -3.8454   -6.1937 C   0  0  0  0  0
   -0.1282   -3.4010   -5.4980 C   0  0  0  0  0
    0.0189   -2.5592   -4.3899 C   0  0  0  0  0
    2.0352    1.0222    0.8251 C   0  0  0  0  0
    2.5912    2.4535    0.7836 C   0  0  0  0  0
    3.0318    2.9001    2.1805 C   0  0  0  0  0
    3.5551    4.3388    2.1760 C   0  0  0  0  0
    4.0391    4.7793    3.5238 C   0  0  0  0  0
    5.3441    5.0759    3.8699 C   0  0  0  0  0
    5.3696    5.4383    5.1893 N   0  0  0  0  0
    4.1046    5.3792    5.7245 C   0  0  0  0  0
    3.2448    4.9807    4.6997 C   0  0  0  0  0
    1.8708    4.8515    4.9896 C   0  0  0  0  0
    1.4223    5.1036    6.2854 C   0  0  0  0  0
    2.2955    5.4962    7.2927 C   0  0  0  0  0
    3.6605    5.6470    7.0263 C   0  0  0  0  0
    0.0876    4.9444    6.5283 O   0  0  0  0  0
   -0.4603   -0.8704   -1.8935 H   0  0  0  0  0
    0.2026   -2.4561   -1.4677 H   0  0  0  0  0
    0.1971   -0.8157    0.4123 H   0  0  0  0  0
    1.7786   -1.5296    0.0852 H   0  0  0  0  0
    3.6149    0.1708   -1.0066 H   0  0  0  0  0
    2.8217    1.5194   -1.8364 H   0  0  0  0  0
    3.1599   -0.2401   -3.4736 H   0  0  0  0  0
    3.4132   -2.3519   -4.3554 H   0  0  0  0  0
    3.1417   -3.8023   -6.3121 H   0  0  0  0  0
    0.8784   -4.4975   -7.0554 H   0  0  0  0  0
   -1.1210   -3.7072   -5.8166 H   0  0  0  0  0
   -0.8781   -2.2228   -3.8762 H   0  0  0  0  0
    2.7922    0.3524    1.2546 H   0  0  0  0  0
    1.1804    1.0180    1.5142 H   0  0  0  0  0
    1.8254    3.1368    0.3971 H   0  0  0  0  0
    3.4557    2.5149    0.1132 H   0  0  0  0  0
    3.8133    2.2246    2.5518 H   0  0  0  0  0
    2.1855    2.8077    2.8708 H   0  0  0  0  0
    2.7667    5.0229    1.8387 H   0  0  0  0  0
    4.3749    4.4239    1.4513 H   0  0  0  0  0
    6.2551    5.0608    3.2865 H   0  0  0  0  0
    6.1975    5.7082    5.7033 H   0  0  0  0  0
    1.1661    4.5504    4.2217 H   0  0  0  0  0
    1.9344    5.6928    8.2976 H   0  0  0  0  0
    4.3481    5.9558    7.8069 H   0  0  0  0  0
   -0.0781    5.1216    7.4680 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  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 13  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
M  END

>  <Chemical Name>
Roxindole

>  <PubChem CID>
219050

>  <Formula>
C23H26N2O

>  <Molecular Weight>
346.474000

>  <IUPAC Name>
3-[4-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-5-ol

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O

>  <Isomeric SMILES>
C1CN(CC=C1C2=CC=CC=C2)CCCCC3=CNC4=C3C=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2

>  <InChI Key>
HGEYJZMMUGWEOT-UHFFFAOYSA-N

