
 EMETINE

 75 79  0  0  0  0  0  0  0  0999 V2000
    3.6794   -0.5255    3.3930 C   0  0  0  0  0
    3.8834   -0.6967    1.8912 C   0  0  0  0  0
    4.5664    0.4851    1.1638 C   0  0  0  0  0
    5.9621    0.7784    1.7454 C   0  0  0  0  0
    6.6950    1.8204    1.0027 N   0  0  0  0  0
    7.8699    2.2282    1.7880 C   0  0  0  0  0
    8.7268    3.2501    1.0492 C   0  0  0  0  0
    7.9069    4.4619    0.7155 C   0  0  0  0  0
    8.5127    5.7215    0.6194 C   0  0  0  0  0
    7.7712    6.8533    0.2702 C   0  0  0  0  0
    6.4235    6.7150   -0.0857 C   0  0  0  0  0
    5.8215    5.4517    0.0190 C   0  0  0  0  0
    6.5389    4.3173    0.4516 C   0  0  0  0  0
    5.8474    2.9568    0.5580 C   0  0  0  0  0
    4.5382    3.0173    1.3740 C   0  0  0  0  0
    3.6728    1.7622    1.1362 C   0  0  0  0  0
    2.8673    1.8130   -0.1990 C   0  0  0  0  0
    1.9060    3.0210   -0.3837 C   0  0  0  0  0
    1.3623    3.1102   -1.8091 C   0  0  0  0  0
    2.2219    3.4513   -2.8731 C   0  0  0  0  0
    1.7543    3.5723   -4.1919 C   0  0  0  0  0
    0.3903    3.3648   -4.4495 C   0  0  0  0  0
   -0.4642    3.0088   -3.3993 C   0  0  0  0  0
    0.0050    2.8868   -2.0852 C   0  0  0  0  0
   -0.9681    2.6196   -0.9659 C   0  0  0  0  0
   -0.2666    2.1750    0.3171 C   0  0  0  0  0
    0.8485    3.0665    0.6411 N   0  0  0  0  0
   -0.2429    3.4139   -5.6653 O   0  0  0  0  0
    0.2435    4.3686   -6.6010 C   0  0  0  0  0
    2.5638    3.9066   -5.2441 O   0  0  0  0  0
    3.9621    3.6975   -5.0910 C   0  0  0  0  0
    5.7549    7.8311   -0.5192 O   0  0  0  0  0
    4.5910    7.6217   -1.3111 C   0  0  0  0  0
    8.5021    8.0127    0.2473 O   0  0  0  0  0
    7.8190    9.1741    0.7086 C   0  0  0  0  0
    3.1818   -1.4122    3.8029 H   0  0  0  0  0
    3.0527    0.3382    3.6275 H   0  0  0  0  0
    4.6297   -0.4167    3.9224 H   0  0  0  0  0
    2.9120   -0.8933    1.4243 H   0  0  0  0  0
    4.4889   -1.5997    1.7339 H   0  0  0  0  0
    4.7256    0.1496    0.1295 H   0  0  0  0  0
    6.5571   -0.1439    1.7292 H   0  0  0  0  0
    5.8621    1.0702    2.7990 H   0  0  0  0  0
    8.4953    1.3501    1.9946 H   0  0  0  0  0
    7.5603    2.6418    2.7587 H   0  0  0  0  0
    9.1249    2.8218    0.1219 H   0  0  0  0  0
    9.5770    3.5263    1.6828 H   0  0  0  0  0
    9.5744    5.8326    0.8298 H   0  0  0  0  0
    4.7745    5.3331   -0.2390 H   0  0  0  0  0
    5.5836    2.7184   -0.4816 H   0  0  0  0  0
    3.9560    3.9183    1.1757 H   0  0  0  0  0
    4.7821    3.0947    2.4433 H   0  0  0  0  0
    2.9481    1.7190    1.9541 H   0  0  0  0  0
    2.2978    0.8786   -0.2993 H   0  0  0  0  0
    3.5816    1.7978   -1.0334 H   0  0  0  0  0
    2.4766    3.9448   -0.2498 H   0  0  0  0  0
    3.2656    3.6413   -2.6403 H   0  0  0  0  0
   -1.5203    2.8504   -3.6130 H   0  0  0  0  0
   -1.5266    3.5442   -0.7760 H   0  0  0  0  0
   -1.6859    1.8498   -1.2682 H   0  0  0  0  0
   -0.9902    2.1960    1.1393 H   0  0  0  0  0
    0.0773    1.1382    0.2300 H   0  0  0  0  0
    1.2272    2.8248    1.5528 H   0  0  0  0  0
    1.1057    3.9769   -7.1466 H   0  0  0  0  0
    0.4663    5.3329   -6.1286 H   0  0  0  0  0
   -0.5494    4.5392   -7.3376 H   0  0  0  0  0
    4.4311    3.8636   -6.0669 H   0  0  0  0  0
    4.1791    2.6671   -4.7865 H   0  0  0  0  0
    4.3955    4.4187   -4.3921 H   0  0  0  0  0
    4.3047    8.5858   -1.7411 H   0  0  0  0  0
    3.7572    7.2730   -0.6951 H   0  0  0  0  0
    4.7881    6.9325   -2.1385 H   0  0  0  0  0
    8.5634    9.8389    1.1608 H   0  0  0  0  0
    7.0709    8.9532    1.4785 H   0  0  0  0  0
    7.3718    9.7079   -0.1361 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 49  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 17  1  0  0  0
 16 53  1  0  0  0
 17 18  1  0  0  0
 17 54  1  0  0  0
 17 55  1  0  0  0
 18 27  1  0  0  0
 18 19  1  0  0  0
 18 56  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 21 22  2  0  0  0
 21 30  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  2  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 26 62  1  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 29 66  1  0  0  0
 30 31  1  0  0  0
 31 67  1  0  0  0
 31 68  1  0  0  0
 31 69  1  0  0  0
 32 33  1  0  0  0
 33 70  1  0  0  0
 33 71  1  0  0  0
 33 72  1  0  0  0
 34 35  1  0  0  0
 35 73  1  0  0  0
 35 74  1  0  0  0
 35 75  1  0  0  0
M  END

>  <Chemical Name>
EMETINE

>  <PubChem CID>
10219

>  <Formula>
C29H40N2O4

>  <Molecular Weight>
480.649000

>  <IUPAC Name>
(2S,3R,11bS)-2-[[(1R)-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl]-3-ethyl-9,10-dimethoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1CN2CCC3=CC(=C(C=C3C2CC1CC4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC

>  <Isomeric SMILES>
CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1

>  <InChI Key>
AUVVAXYIELKVAI-CKBKHPSWSA-N

