
 CHEMBL3120632

 73 77  0  0  0  0  0  0  0  0999 V2000
    1.7093   -1.7114    1.2924 C   0  0  0  0  0
    2.8042   -0.7428    0.7635 C   0  0  0  0  0
    3.5780   -1.5170   -0.3348 C   0  0  0  0  0
    2.7278   -1.8313   -1.5783 C   0  0  0  0  0
    2.0905   -0.5977   -2.2223 C   0  0  0  0  0
    1.3256    0.3591   -1.2436 C   0  0  0  0  0
    2.2027    0.5632    0.0542 C   0  0  0  0  0
    1.6688    1.5627    1.1209 C   0  0  0  0  0
    2.8057    2.1234    2.0150 C   0  0  0  0  0
    4.0548    1.2738    1.8671 C   0  0  0  0  0
    3.7206   -0.2855    2.0052 C   0  0  0  0  0
    5.1497   -0.7339    2.1049 C   0  0  0  0  0
    6.0127    0.2455    2.5442 C   0  0  0  0  0
    5.3112    1.5427    2.7548 C   0  0  0  0  0
    7.3039   -0.2960    2.6046 C   0  0  0  0  0
    8.5762    0.2050    2.9309 C   0  0  0  0  0
    9.6838   -0.6466    2.8596 C   0  0  0  0  0
    9.5346   -1.9780    2.4748 C   0  0  0  0  0
    8.2783   -2.5029    2.1523 C   0  0  0  0  0
    7.1751   -1.6434    2.2231 C   0  0  0  0  0
    5.8330   -1.8934    1.9640 N   0  0  0  0  0
    3.0783   -0.5469    3.4051 C   0  0  0  0  0
   -0.0828   -0.1861   -0.9300 C   0  0  0  0  0
    1.1256    1.7640   -1.9409 C   0  0  0  0  0
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   -0.8319    2.1916   -3.4533 C   0  0  0  0  0
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   -0.9128    1.6789   -5.9540 C   0  0  0  0  0
   -2.7879    1.3812   -4.3935 O   0  0  0  0  0
   -3.7871    1.2176   -5.3856 C   0  0  0  0  0
    3.1376    0.0980   -2.9147 O   0  0  0  0  0
    1.1766   -2.2526    0.5140 H   0  0  0  0  0
    0.9511   -1.1989    1.8911 H   0  0  0  0  0
    2.1545   -2.5077    1.8997 H   0  0  0  0  0
    3.9418   -2.4722    0.0613 H   0  0  0  0  0
    4.4625   -0.9467   -0.6427 H   0  0  0  0  0
    3.3831   -2.3216   -2.3102 H   0  0  0  0  0
    1.9510   -2.5644   -1.3423 H   0  0  0  0  0
    1.4035   -0.9427   -3.0042 H   0  0  0  0  0
    3.0684    1.0731   -0.3872 H   0  0  0  0  0
    1.1628    2.4192    0.6701 H   0  0  0  0  0
    0.9149    1.0736    1.7469 H   0  0  0  0  0
    3.0346    3.1515    1.7097 H   0  0  0  0  0
    2.4699    2.1794    3.0561 H   0  0  0  0  0
    4.4553    1.4571    0.8568 H   0  0  0  0  0
    5.0496    1.6953    3.8059 H   0  0  0  0  0
    5.8856    2.3979    2.3886 H   0  0  0  0  0
    8.6997    1.2417    3.2281 H   0  0  0  0  0
   10.6707   -0.2624    3.1055 H   0  0  0  0  0
   10.4106   -2.6204    2.4220 H   0  0  0  0  0
    8.1707   -3.5399    1.8529 H   0  0  0  0  0
    5.4578   -2.7933    1.6964 H   0  0  0  0  0
    3.6468   -0.0828    4.2195 H   0  0  0  0  0
    3.0560   -1.6172    3.6404 H   0  0  0  0  0
    2.0606   -0.1543    3.4803 H   0  0  0  0  0
   -0.0849   -1.1907   -0.5188 H   0  0  0  0  0
   -0.6948   -0.2526   -1.8364 H   0  0  0  0  0
   -0.6127    0.4673   -0.2284 H   0  0  0  0  0
    2.0964    2.2560   -2.0848 H   0  0  0  0  0
    0.5626    2.4281   -1.2763 H   0  0  0  0  0
    0.9988    1.3486   -4.1107 H   0  0  0  0  0
   -1.3658    2.5628   -2.5777 H   0  0  0  0  0
   -2.7604    4.0174   -4.1642 H   0  0  0  0  0
   -2.6655    3.7622   -5.8996 H   0  0  0  0  0
   -1.2406    4.3392   -5.0310 H   0  0  0  0  0
   -0.6782    0.6139   -5.8448 H   0  0  0  0  0
    0.0171    2.2300   -6.1341 H   0  0  0  0  0
   -1.5184    1.7727   -6.8620 H   0  0  0  0  0
   -4.5771    0.5898   -4.9626 H   0  0  0  0  0
   -3.3939    0.7047   -6.2669 H   0  0  0  0  0
   -4.2356    2.1739   -5.6643 H   0  0  0  0  0
    3.8289    0.3403   -2.2770 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 11  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
 12 21  1  0  0  0
 12 13  2  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 14 47  1  0  0  0
 14 48  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
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 22 54  1  0  0  0
 22 55  1  0  0  0
 22 56  1  0  0  0
 23 57  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 24 61  1  0  0  0
 25 26  2  0  0  0
 25 62  1  0  0  0
 26 27  1  0  0  0
 26 63  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
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 28 65  1  0  0  0
 28 66  1  0  0  0
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 29 68  1  0  0  0
 29 69  1  0  0  0
 30 31  1  0  0  0
 31 70  1  0  0  0
 31 71  1  0  0  0
 31 72  1  0  0  0
 32 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3120632

>  <PubChem CID>
76325292

>  <Formula>
C29H41NO2

>  <Molecular Weight>
435.652000

>  <IUPAC Name>


>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC12CCC(C(C1CCC3C2(C4=C(C3)C5=CC=CC=C5N4)C)(C)CC=CC(C)(C)OC)O

>  <Isomeric SMILES>
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@H]3[C@@]2(C4=C(C3)C5=CC=CC=C5N4)C)(C)C/C=C/C(C)(C)OC)O

>  <InChI Std. ID>
InChI=1S/C29H41NO2/c1-26(2,32-6)15-9-16-27(3)23-13-12-19-18-21-20-10-7-8-11-22(20)30-25(21)29(19,5)28(23,4)17-14-24(27)31/h7-11,15,19,23-24,30-31H,12-14,16-18H2,1-6H3/b15-9+/t19-,23-,24-,27-,28-,29+/m0/s1

>  <InChI Key>
TXDUYXUPRRYHRW-MYFCUFBASA-N

