
 CHEMBL458089

 76 82  0  0  0  0  0  0  0  0999 V2000
   -0.8401   -3.0479   -2.3484 C   0  0  0  0  0
    0.6121   -3.0082   -2.4549 N   0  0  0  0  0
    1.4522   -2.6934   -1.2683 C   0  0  0  0  0
    2.6023   -3.7336   -1.0417 C   0  0  0  0  0
    2.2577   -5.0454   -0.2874 C   0  0  0  0  0
    0.9011   -5.0014    0.4265 C   0  0  0  0  0
    0.6220   -6.0260    1.5850 C   0  0  0  0  0
   -0.8706   -5.8835    2.1287 C   0  0  0  0  0
   -1.4941   -4.5106    1.9749 C   0  0  0  0  0
   -0.7388   -3.5038    1.3972 C   0  0  0  0  0
    0.6981   -3.6156    1.0527 C   0  0  0  0  0
    0.8192   -2.3856    0.1263 C   0  0  0  0  0
   -0.4119   -1.5989    0.1477 O   0  0  0  0  0
   -1.2680   -2.3190    0.9455 C   0  0  0  0  0
   -2.5901   -2.0247    1.1890 C   0  0  0  0  0
   -3.3752   -2.9666    1.8590 C   0  0  0  0  0
   -2.8359   -4.2184    2.2314 C   0  0  0  0  0
   -3.1462   -0.8608    0.7598 O   0  0  0  0  0
    1.5132   -3.4226    2.3660 C   0  0  0  0  0
    2.2249   -4.6714    2.8944 C   0  0  0  0  0
    1.5083   -5.9392    2.7673 N   0  0  0  0  0
    2.4123   -7.1003    2.8442 C   0  0  0  0  0
    3.0600   -7.2461    4.1944 C   0  0  0  0  0
    2.6183   -8.3216    5.1577 C   0  0  0  0  0
    3.9421   -8.4420    4.4580 C   0  0  0  0  0
   -0.0101   -5.3155   -0.6458 O   0  0  0  0  0
    1.2393   -2.9179   -3.7078 C   0  0  0  0  0
    2.4345   -2.6627   -3.8527 O   0  0  0  0  0
    0.3927   -3.1616   -4.9140 C   0  0  0  0  0
    0.9285   -3.6753   -6.0333 C   0  0  0  0  0
    0.1057   -4.0355   -7.2511 C   0  0  0  0  0
    0.4406   -3.1517   -8.4611 C   0  0  0  0  0
    1.7851   -3.4896   -9.1040 C   0  0  0  0  0
    1.8884   -4.9716   -9.4501 C   0  0  0  0  0
    1.6108   -5.8577   -8.2401 C   0  0  0  0  0
    0.2635   -5.5267   -7.5976 C   0  0  0  0  0
   -1.2661   -3.7384   -3.0814 H   0  0  0  0  0
   -1.2341   -2.0420   -2.5224 H   0  0  0  0  0
   -1.1750   -3.4119   -1.3861 H   0  0  0  0  0
    1.9415   -1.7527   -1.5630 H   0  0  0  0  0
    3.3740   -3.2236   -0.4470 H   0  0  0  0  0
    3.1012   -4.0021   -1.9783 H   0  0  0  0  0
    3.0840   -5.2704    0.3905 H   0  0  0  0  0
    2.2598   -5.8654   -1.0190 H   0  0  0  0  0
    0.6685   -7.0354    1.1515 H   0  0  0  0  0
   -1.4893   -6.5821    1.5486 H   0  0  0  0  0
   -0.9398   -6.2054    3.1752 H   0  0  0  0  0
    1.5429   -1.6950    0.5827 H   0  0  0  0  0
   -4.4223   -2.7486    2.0532 H   0  0  0  0  0
   -3.4854   -4.9619    2.6862 H   0  0  0  0  0
   -2.4220   -0.3545    0.3447 H   0  0  0  0  0
    2.2979   -2.6690    2.2239 H   0  0  0  0  0
    0.8745   -3.0230    3.1671 H   0  0  0  0  0
    3.2077   -4.7272    2.4123 H   0  0  0  0  0
    2.4341   -4.4884    3.9562 H   0  0  0  0  0
    3.1870   -7.0393    2.0700 H   0  0  0  0  0
    1.8447   -8.0195    2.6472 H   0  0  0  0  0
    3.4179   -6.3126    4.6089 H   0  0  0  0  0
    1.8251   -8.9976    4.8606 H   0  0  0  0  0
    2.6213   -8.0850    6.2153 H   0  0  0  0  0
    4.8434   -8.2834    5.0417 H   0  0  0  0  0
    4.0447   -9.1938    3.6846 H   0  0  0  0  0
   -0.9266   -5.2993   -0.3232 H   0  0  0  0  0
   -0.6592   -2.9226   -4.8763 H   0  0  0  0  0
    1.9967   -3.8844   -6.0607 H   0  0  0  0  0
   -0.9538   -3.8703   -7.0100 H   0  0  0  0  0
    0.4239   -2.0925   -8.1791 H   0  0  0  0  0
   -0.3473   -3.2830   -9.2158 H   0  0  0  0  0
    1.9119   -2.8929  -10.0150 H   0  0  0  0  0
    2.6013   -3.2110   -8.4286 H   0  0  0  0  0
    1.1721   -5.2106  -10.2464 H   0  0  0  0  0
    2.8870   -5.1888   -9.8451 H   0  0  0  0  0
    1.6196   -6.9096   -8.5469 H   0  0  0  0  0
    2.4166   -5.7397   -7.5064 H   0  0  0  0  0
   -0.5345   -5.8102   -8.2960 H   0  0  0  0  0
    0.1245   -6.1454   -6.7021 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 27  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 12  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7 21  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 22 57  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 24 25  1  0  0  0
 24 59  1  0  0  0
 24 60  1  0  0  0
 25 61  1  0  0  0
 25 62  1  0  0  0
 26 63  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  2  0  0  0
 29 64  1  0  0  0
 30 31  1  0  0  0
 30 65  1  0  0  0
 31 36  1  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 33  1  0  0  0
 32 67  1  0  0  0
 32 68  1  0  0  0
 33 34  1  0  0  0
 33 69  1  0  0  0
 33 70  1  0  0  0
 34 35  1  0  0  0
 34 71  1  0  0  0
 34 72  1  0  0  0
 35 36  1  0  0  0
 35 73  1  0  0  0
 35 74  1  0  0  0
 36 75  1  0  0  0
 36 76  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL458089

>  <PubChem CID>
44588587

>  <Formula>
C30H40N2O4

>  <Molecular Weight>
492.660000

>  <IUPAC Name>
(E)-N-[(4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl]-3-cyclohexyl-N-methylprop-2-enamide

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C1CCC2(C3CC4=C5C2(C1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)C=CC7CCCCC7

>  <Isomeric SMILES>
CN([C@@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O)C(=O)/C=C/C7CCCCC7

>  <InChI Std. ID>
InChI=1S/C30H40N2O4/c1-31(25(34)12-9-19-5-3-2-4-6-19)22-13-14-30(35)24-17-21-10-11-23(33)27-26(21)29(30,28(22)36-27)15-16-32(24)18-20-7-8-20/h9-12,19-20,22,24,28,33,35H,2-8,13-18H2,1H3/b12-9+/t22-,24-,28+,29+,30-/m1/s1

>  <InChI Key>
CRQKKEWUWLEQBM-ZLBGLQFLSA-N

