
 Emindole Sb

 69 73  0  0  0  0  0  0  0  0999 V2000
    4.4646   -2.5238    3.5052 C   0  0  0  0  0
    3.0189   -2.1483    3.6767 C   0  0  0  0  0
    1.9794   -2.7762    3.0949 C   0  0  0  0  0
    2.0214   -3.9837    2.1985 C   0  0  0  0  0
    1.9110   -3.5758    0.7182 C   0  0  0  0  0
    1.8798   -4.7471   -0.3123 C   0  0  0  0  0
    1.7303   -4.2202   -1.7993 C   0  0  0  0  0
    0.3837   -3.5901   -2.1904 C   0  0  0  0  0
    0.3368   -2.0883   -2.1002 C   0  0  0  0  0
    1.3624   -1.4283   -3.0267 C   0  0  0  0  0
    1.3315    0.1195   -2.7179 C   0  0  0  0  0
    2.3804    0.2194   -1.6794 C   0  0  0  0  0
    3.1748   -0.9028   -1.6459 C   0  0  0  0  0
    2.8633   -1.9114   -2.7335 C   0  0  0  0  0
    2.9953   -3.4844   -2.4284 C   0  0  0  0  0
    4.2730   -3.7801   -1.5950 C   0  0  0  0  0
    4.3667   -5.2084   -1.0924 C   0  0  0  0  0
    3.1685   -5.6501   -0.2443 C   0  0  0  0  0
    2.8767   -7.0003   -0.6400 O   0  0  0  0  0
    3.1956   -4.2241   -3.8055 C   0  0  0  0  0
    3.7558   -1.4749   -3.9434 C   0  0  0  0  0
    4.2099   -0.6544   -0.7999 N   0  0  0  0  0
    4.0273    0.5917   -0.2155 C   0  0  0  0  0
    4.8154    1.2660    0.7255 C   0  0  0  0  0
    4.4226    2.5562    1.0974 C   0  0  0  0  0
    3.2900    3.1525    0.5456 C   0  0  0  0  0
    2.5090    2.4698   -0.3936 C   0  0  0  0  0
    2.8767    1.1671   -0.7733 C   0  0  0  0  0
    0.6526   -5.6389    0.0514 C   0  0  0  0  0
    2.7898   -0.9530    4.5634 C   0  0  0  0  0
    5.0121   -1.6968    3.0408 H   0  0  0  0  0
    4.6161   -3.4041    2.8765 H   0  0  0  0  0
    4.9180   -2.7342    4.4795 H   0  0  0  0  0
    0.9742   -2.3960    3.2785 H   0  0  0  0  0
    1.1820   -4.6275    2.4848 H   0  0  0  0  0
    2.9234   -4.5684    2.3876 H   0  0  0  0  0
    2.7204   -2.8804    0.4954 H   0  0  0  0  0
    0.9859   -2.9971    0.6138 H   0  0  0  0  0
    1.6587   -5.1804   -2.3341 H   0  0  0  0  0
   -0.4416   -4.0040   -1.6055 H   0  0  0  0  0
    0.1618   -3.8698   -3.2295 H   0  0  0  0  0
    0.4732   -1.7673   -1.0630 H   0  0  0  0  0
   -0.6673   -1.7486   -2.3860 H   0  0  0  0  0
    1.0800   -1.6184   -4.0694 H   0  0  0  0  0
    0.3538    0.4663   -2.3719 H   0  0  0  0  0
    1.6192    0.6905   -3.6074 H   0  0  0  0  0
    5.1716   -3.5464   -2.1794 H   0  0  0  0  0
    4.3292   -3.1522   -0.7091 H   0  0  0  0  0
    4.5283   -5.8897   -1.9362 H   0  0  0  0  0
    5.2751   -5.3029   -0.4826 H   0  0  0  0  0
    3.5030   -5.7421    0.7911 H   0  0  0  0  0
    2.5970   -6.9897   -1.5710 H   0  0  0  0  0
    3.2164   -5.3144   -3.6937 H   0  0  0  0  0
    4.1474   -3.9669   -4.2817 H   0  0  0  0  0
    2.3812   -3.9887   -4.4998 H   0  0  0  0  0
    3.7664   -0.3880   -4.0918 H   0  0  0  0  0
    3.4009   -1.9004   -4.8877 H   0  0  0  0  0
    4.7995   -1.7723   -3.7903 H   0  0  0  0  0
    5.0216   -1.2325   -0.6434 H   0  0  0  0  0
    5.7065    0.8135    1.1469 H   0  0  0  0  0
    5.0175    3.1069    1.8223 H   0  0  0  0  0
    3.0114    4.1607    0.8418 H   0  0  0  0  0
    1.6341    2.9438   -0.8277 H   0  0  0  0  0
    0.3868   -6.3172   -0.7673 H   0  0  0  0  0
   -0.2342   -5.0398    0.2832 H   0  0  0  0  0
    0.8571   -6.2599    0.9311 H   0  0  0  0  0
    3.2948   -0.0730    4.1523 H   0  0  0  0  0
    3.1843   -1.1454    5.5668 H   0  0  0  0  0
    1.7271   -0.7095    4.6674 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2 30  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 18  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 22  1  0  0  0
 14 21  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 21 58  1  0  0  0
 22 23  1  0  0  0
 22 59  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
 30 68  1  0  0  0
 30 69  1  0  0  0
M  END

>  <Chemical Name>
Emindole Sb

>  <PubChem CID>
9887568

>  <Formula>
C28H39NO

>  <Molecular Weight>
405.626000

>  <IUPAC Name>


>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(=CCCC1(C2CCC3CC4=C(C3(C2(CCC1O)C)C)NC5=CC=CC=C45)C)C

>  <Isomeric SMILES>
CC(=CCC[C@]1([C@@H]2CC[C@H]3CC4=C([C@@]3([C@]2(CC[C@@H]1O)C)C)NC5=CC=CC=C45)C)C

>  <InChI Std. ID>
InChI=1S/C28H39NO/c1-18(2)9-8-15-26(3)23-13-12-19-17-21-20-10-6-7-11-22(20)29-25(21)28(19,5)27(23,4)16-14-24(26)30/h6-7,9-11,19,23-24,29-30H,8,12-17H2,1-5H3/t19-,23-,24-,26-,27-,28+/m0/s1

>  <InChI Key>
XOLHQUYGSUGTQA-DFGZTGKASA-N

