
 CHEMBL301547

 85 92  0  0  0  0  0  0  0  0999 V2000
    3.7867   -0.7923   -3.4361 C   0  0  0  0  0
    4.0798   -0.5183   -1.9693 C   0  0  0  0  0
    4.4315    0.9495   -1.7345 C   0  0  0  0  0
    4.8083    1.2093   -0.2751 C   0  0  0  0  0
    5.1438    2.6794   -0.0803 C   0  0  0  0  0
    6.3856    3.0036   -0.2634 N   0  0  0  0  0
    6.7670    4.3387   -0.1184 C   0  0  0  0  0
    5.8461    5.3441    0.1267 C   0  0  0  0  0
    6.2528    6.6736    0.3009 C   0  0  0  0  0
    7.6117    7.0222    0.2308 C   0  0  0  0  0
    8.5345    6.0097   -0.0655 C   0  0  0  0  0
    8.1146    4.6818   -0.2273 C   0  0  0  0  0
    8.0023    8.4657    0.4226 C   0  0  0  0  0
    9.2995    8.7683    1.1678 C   0  0  0  0  0
    9.6561   10.1571    0.6665 C   0  0  0  0  0
   11.0338   10.2943    0.0701 C   0  0  0  0  0
   12.2064   10.9293    0.7718 C   0  0  0  0  0
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   12.0026   11.6020   -1.6137 C   0  0  0  0  0
   10.7621   11.3518   -0.8901 N   0  0  0  0  0
    9.6476   10.8178   -1.6339 O   0  0  0  0  0
    8.7714   10.3570   -0.5826 C   0  0  0  0  0
    8.1514    9.0986   -0.8546 O   0  0  0  0  0
   12.3911   10.5372   -2.6509 C   0  0  0  0  0
   11.9309   12.9722   -2.2896 C   0  0  0  0  0
    4.4300    4.9610    0.2145 C   0  0  0  0  0
    3.5818    5.8480    0.2943 O   0  0  0  0  0
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    2.7594    3.2215    0.5182 C   0  0  0  0  0
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    2.3854    2.7787    4.8425 C   0  0  0  0  0
    2.2854    1.6645    3.9952 C   0  0  0  0  0
    2.3798    1.7993    2.6018 C   0  0  0  0  0
    2.3827    2.6635    6.3188 C   0  0  0  0  0
    1.4472    3.4426    7.0406 C   0  0  0  0  0
    1.3984    3.4389    8.4358 C   0  0  0  0  0
    2.2775    2.6421    9.1531 C   0  0  0  0  0
    3.1987    1.8479    8.4716 C   0  0  0  0  0
    3.2734    1.8485    7.0609 C   0  0  0  0  0
    4.3008    1.0086    6.4502 C   0  0  0  0  0
    4.6786   -0.1875    6.9435 N   0  0  0  0  0
    5.6243   -0.5238    6.0549 N   0  0  0  0  0
    5.8576    0.3595    5.0809 N   0  0  0  0  0
    5.0238    1.3587    5.3332 N   0  0  0  0  0
    3.5224   -1.8446   -3.5800 H   0  0  0  0  0
    4.6618   -0.5749   -4.0572 H   0  0  0  0  0
    2.9522   -0.1797   -3.7921 H   0  0  0  0  0
    4.9081   -1.1585   -1.6444 H   0  0  0  0  0
    3.2038   -0.7896   -1.3688 H   0  0  0  0  0
    3.5861    1.5838   -2.0274 H   0  0  0  0  0
    5.2700    1.2356   -2.3823 H   0  0  0  0  0
    5.6943    0.6169   -0.0137 H   0  0  0  0  0
    4.0154    0.8847    0.3983 H   0  0  0  0  0
    5.5004    7.4375    0.4918 H   0  0  0  0  0
    9.5909    6.2340   -0.1872 H   0  0  0  0  0
    8.8458    3.9063   -0.4439 H   0  0  0  0  0
    7.1861    8.9820    0.9489 H   0  0  0  0  0
   10.0981    8.0577    0.9344 H   0  0  0  0  0
    9.1586    8.7375    2.2532 H   0  0  0  0  0
    9.4479   10.9291    1.4172 H   0  0  0  0  0
   11.3412    9.3571   -0.4128 H   0  0  0  0  0
   11.8893   11.6898    1.4957 H   0  0  0  0  0
   12.8268   10.1975    1.2974 H   0  0  0  0  0
   13.2783   12.6098   -0.1006 H   0  0  0  0  0
   13.8915   11.0323   -0.6194 H   0  0  0  0  0
    7.9925   11.1098   -0.4113 H   0  0  0  0  0
   11.6316   10.4518   -3.4361 H   0  0  0  0  0
   12.5285    9.5450   -2.2101 H   0  0  0  0  0
   13.3379   10.8024   -3.1357 H   0  0  0  0  0
   11.6572   13.7601   -1.5777 H   0  0  0  0  0
   11.1855   12.9802   -3.0934 H   0  0  0  0  0
   12.8990   13.2462   -2.7238 H   0  0  0  0  0
    2.4773    2.3040   -0.0056 H   0  0  0  0  0
    2.0697    3.9916    0.1503 H   0  0  0  0  0
    2.6445    5.1828    2.4390 H   0  0  0  0  0
    2.5575    4.9391    4.8514 H   0  0  0  0  0
    2.1696    0.6673    4.4155 H   0  0  0  0  0
    2.3400    0.9008    1.9914 H   0  0  0  0  0
    0.7379    4.0723    6.5038 H   0  0  0  0  0
    0.6748    4.0609    8.9559 H   0  0  0  0  0
    2.2515    2.6364   10.2399 H   0  0  0  0  0
    3.8835    1.2307    9.0527 H   0  0  0  0  0
    6.1380   -1.3985    6.1164 H   0  0  0  0  0
  1  2  1  0  0  0
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 45 46  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL301547

>  <PubChem CID>
44297201

>  <Formula>
C36H39N7O3

>  <Molecular Weight>
617.754000

>  <IUPAC Name>


>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C3CC4C5CCC(N5OC4O3)(C)C)C(=O)N1CC6=CC=C(C=C6)C7=CC=CC=C7C8=NNN=N8

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)[C@@H]3C[C@@H]4[C@H](O3)ON5C4CCC5(C)C)C(=O)N1CC6=CC=C(C=C6)C7=CC=CC=C7C8=NNN=N8

>  <InChI Std. ID>
InChI=1S/C36H39N7O3/c1-4-5-10-32-37-29-16-15-24(31-20-28-30-17-18-36(2,3)43(30)46-35(28)45-31)19-27(29)34(44)42(32)21-22-11-13-23(14-12-22)25-8-6-7-9-26(25)33-38-40-41-39-33/h6-9,11-16,19,28,30-31,35H,4-5,10,17-18,20-21H2,1-3H3,(H,38,39,40,41)/t28-,30?,31-,35+/m0/s1

>  <InChI Key>
FTQMHMPDLSMCCB-XJHBHMKYSA-N

