
 CHEMBL400548

 91 98  0  0  0  0  0  0  0  0999 V2000
   15.3189   -1.5775    1.2942 C   0  0  0  0  0
   14.9156   -0.2157    0.7436 C   0  0  0  0  0
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   12.9144    0.0888    2.7224 O   0  0  0  0  0
   11.1413    0.1703    1.0720 C   0  0  0  0  0
   10.1750    0.5392    2.2057 C   0  0  0  0  0
   10.5243    1.8959    2.8494 C   0  0  0  0  0
    9.1992    2.6401    2.9497 C   0  0  0  0  0
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    8.0124   -0.3804    1.4045 C   0  0  0  0  0
    8.4470   -1.5220    1.5726 O   0  0  0  0  0
    6.5698   -0.1311    0.9522 C   0  0  0  0  0
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    5.4138   -0.5011   -1.3184 C   0  0  0  0  0
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   14.8307   -1.7824    2.2520 H   0  0  0  0  0
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   10.9830    1.7657    3.8358 H   0  0  0  0  0
    8.6946    2.3702    3.8855 H   0  0  0  0  0
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    6.1651    0.5978    1.6689 H   0  0  0  0  0
    5.7700    1.3868   -0.3103 H   0  0  0  0  0
    5.2731   -0.1770   -2.3549 H   0  0  0  0  0
    2.7387    0.1878   -2.0749 H   0  0  0  0  0
    0.7640    0.0625   -0.5752 H   0  0  0  0  0
    1.0066   -0.7029    1.7666 H   0  0  0  0  0
    3.2227   -1.3853    2.6556 H   0  0  0  0  0
    5.7362   -1.8107    2.1579 H   0  0  0  0  0
    6.4973   -4.1098    1.3478 H   0  0  0  0  0
    6.9747   -5.6058   -0.5737 H   0  0  0  0  0
    6.8097   -4.7563   -2.8941 H   0  0  0  0  0
    6.1397   -2.4078   -3.3387 H   0  0  0  0  0
    6.1832    2.2108   -2.2589 H   0  0  0  0  0
    8.4710    1.6519   -3.8146 H   0  0  0  0  0
    8.9161    2.8643   -2.6138 H   0  0  0  0  0
    5.4695    2.6745   -4.2754 H   0  0  0  0  0
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    4.8626    3.7529   -6.4152 H   0  0  0  0  0
    7.1444    3.8083   -7.4256 H   0  0  0  0  0
    6.4081    5.4080   -7.4572 H   0  0  0  0  0
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    8.9249    3.2651   -5.6860 H   0  0  0  0  0
    9.4087    4.4833   -4.5103 H   0  0  0  0  0
    7.1095    7.1703   -5.7589 H   0  0  0  0  0
    8.3377    6.7943   -4.5532 H   0  0  0  0  0
    6.0584    6.7289   -3.5406 H   0  0  0  0  0
    4.4290    4.9927   -4.2916 H   0  0  0  0  0
    4.8012    6.1082   -5.6018 H   0  0  0  0  0
    7.7990    5.1868   -2.6471 H   0  0  0  0  0
    6.1958    4.4690   -2.5349 H   0  0  0  0  0
  1  2  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
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  2  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL400548

>  <PubChem CID>
44444932

>  <Formula>
C38H45N3O5

>  <Molecular Weight>
623.794000

>  <IUPAC Name>


>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C(=O)O)NC(=O)CC1CCCN1C(=O)C2C(C3C4=CC=CC=C4C2C5=CC=CC=C35)C(=O)NCC67CC8CC(C6)CC(C8)C7

>  <Isomeric SMILES>
C[C@H](C(=O)O)NC(=O)C[C@@H]1CCCN1C(=O)C2C(C3C4=CC=CC=C4C2C5=CC=CC=C35)C(=O)NCC67CC8CC(C6)CC(C8)C7

>  <InChI Std. ID>
InChI=1S/C38H45N3O5/c1-21(37(45)46)40-30(42)16-25-7-6-12-41(25)36(44)34-32-28-10-4-2-8-26(28)31(27-9-3-5-11-29(27)32)33(34)35(43)39-20-38-17-22-13-23(18-38)15-24(14-22)19-38/h2-5,8-11,21-25,31-34H,6-7,12-20H2,1H3,(H,39,43)(H,40,42)(H,45,46)/t21-,22?,23?,24?,25+,31?,32?,33?,34?,38?/m1/s1

>  <InChI Key>
DFBVJALNMQILKP-YKSTXUAISA-N

