
 CHEMBL3264745

 66 73  0  0  0  0  0  0  0  0999 V2000
    0.1469    0.6889   -1.0337 C   0  0  0  0  0
    0.6634    1.8831   -0.7113 C   0  0  0  0  0
    1.7628    2.0832    0.2906 C   0  0  0  0  0
    2.8648    2.9327   -0.1833 N   0  0  0  0  0
    3.8421    3.0846    0.9007 C   0  0  0  0  0
    5.0761    3.8790    0.4717 C   0  0  0  0  0
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    7.6345    3.5633   -2.0577 N   0  0  0  0  0
    7.4255    4.4434   -2.9745 C   0  0  0  0  0
    6.5562    3.9051   -4.1572 C   0  0  0  0  0
    5.0601    3.2616   -3.5795 C   0  0  0  0  0
    4.5263    3.5451   -1.9816 C   0  0  0  0  0
    3.5128    2.4915   -1.4427 C   0  0  0  0  0
    4.2500    1.0822   -1.3079 C   0  0  0  0  0
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    6.4509    2.2026   -0.6192 C   0  0  0  0  0
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    8.2572    0.9945    0.5666 C   0  0  0  0  0
    7.3884   -0.1107    0.6104 C   0  0  0  0  0
    6.1185   -0.0943   -0.0048 C   0  0  0  0  0
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    8.7565    4.9333   -2.7596 O   0  0  0  0  0
    4.4198    5.1002   -1.5344 O   0  0  0  0  0
    8.4409    2.1958   -2.6186 C   0  0  0  0  0
    8.9295    2.0756   -4.0684 C   0  0  0  0  0
    9.9886    2.8299   -4.5911 C   0  0  0  0  0
   10.4206    2.6516   -5.9096 C   0  0  0  0  0
    9.8064    1.7102   -6.7296 C   0  0  0  0  0
    8.7728    0.9282   -6.2263 C   0  0  0  0  0
    8.3529    1.0940   -4.9041 C   0  0  0  0  0
   -0.6598    0.6094   -1.7552 H   0  0  0  0  0
    0.5043   -0.2292   -0.5777 H   0  0  0  0  0
    0.2629    2.7817   -1.1757 H   0  0  0  0  0
    2.1310    1.1144    0.6509 H   0  0  0  0  0
    1.3008    2.5741    1.1576 H   0  0  0  0  0
    3.3738    3.6165    1.7393 H   0  0  0  0  0
    4.1499    2.1136    1.3064 H   0  0  0  0  0
    4.8112    4.9353    0.6026 H   0  0  0  0  0
    5.8633    3.7206    1.2225 H   0  0  0  0  0
    5.5898    5.3249   -2.9903 H   0  0  0  0  0
    6.0750    6.6983   -1.4130 H   0  0  0  0  0
    6.9926    3.1809   -4.8313 H   0  0  0  0  0
    6.3082    4.7430   -4.8283 H   0  0  0  0  0
    4.2808    3.6377   -4.2535 H   0  0  0  0  0
    5.1416    2.1800   -3.7250 H   0  0  0  0  0
    2.7354    2.3961   -2.2098 H   0  0  0  0  0
    4.3986    0.6773   -2.3168 H   0  0  0  0  0
    3.5895    0.3671   -0.8057 H   0  0  0  0  0
    7.7083   -1.0319    1.0925 H   0  0  0  0  0
    5.5102   -0.9966    0.0278 H   0  0  0  0  0
    9.5258    0.1204    1.7039 H   0  0  0  0  0
    9.9859    5.0605   -0.8591 H   0  0  0  0  0
   10.4801    3.7076   -1.8885 H   0  0  0  0  0
    7.6856    1.4083   -2.5298 H   0  0  0  0  0
    9.2918    1.8824   -2.0106 H   0  0  0  0  0
   10.5046    3.5737   -3.9951 H   0  0  0  0  0
   11.2412    3.2528   -6.2942 H   0  0  0  0  0
   10.1389    1.5825   -7.7564 H   0  0  0  0  0
    8.2920    0.1892   -6.8615 H   0  0  0  0  0
    7.5443    0.4645   -4.5361 H   0  0  0  0  0
  1  2  2  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
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7 16  1  0  0  0
  7 20  1  0  0  0
  7  8  1  0  0  0
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  8 13  1  0  0  0
  8 46  1  0  0  0
  9 29  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
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 12 13  1  0  0  0
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 30 31  1  0  0  0
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 31 32  2  0  0  0
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 33 34  2  0  0  0
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 34 64  1  0  0  0
 35 36  2  0  0  0
 35 65  1  0  0  0
 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3264745

>  <PubChem CID>
90655826

>  <Formula>
C29H30N2O5

>  <Molecular Weight>
486.568000

>  <IUPAC Name>


>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C=CCN1CCC23C4C5C(=O)N(C46CCC2(C1CC7=C3C(=C(C=C7)O)OCO6)O5)CC8=CC=CC=C8

>  <Isomeric SMILES>
C=CCN1CC[C@]23[C@@H]4[C@H]5C(=O)N([C@]46CC[C@]2([C@H]1CC7=C3C(=C(C=C7)O)OCO6)O5)CC8=CC=CC=C8

>  <InChI Std. ID>
InChI=1S/C29H30N2O5/c1-2-13-30-14-12-27-22-19-8-9-20(32)23(22)34-17-35-29-11-10-28(27,21(30)15-19)36-24(25(27)29)26(33)31(29)16-18-6-4-3-5-7-18/h2-9,21,24-25,32H,1,10-17H2/t21-,24+,25+,27+,28-,29+/m1/s1

>  <InChI Key>
CPQZLWPWUDCRPX-HRPGWMCCSA-N

