
 CHEMBL301740

 78 85  0  0  0  0  0  0  0  0999 V2000
    0.1547    1.6189   -1.4173 C   0  0  0  0  0
   -0.5613    2.2517   -0.2321 C   0  0  0  0  0
    0.5838    2.5575    0.7395 C   0  0  0  0  0
    1.5676    1.4920    0.4629 N   0  0  0  0  0
    1.2219    0.7665   -0.7506 C   0  0  0  0  0
    2.5182    1.1532    1.3938 C   0  0  0  0  0
    2.6567    1.8920    2.3704 O   0  0  0  0  0
    3.3433   -0.1196    1.1930 C   0  0  0  0  0
    4.5537   -0.0751    0.1897 C   0  0  0  0  0
    5.8848   -0.4549    0.9231 C   0  0  0  0  0
    5.6475   -1.8922    1.3983 C   0  0  0  0  0
    6.4305   -2.9916    1.0786 C   0  0  0  0  0
    6.0855   -4.2294    1.6220 C   0  0  0  0  0
    4.9735   -4.3588    2.4700 C   0  0  0  0  0
    4.1879   -3.2512    2.8000 C   0  0  0  0  0
    4.5285   -2.0174    2.2664 C   0  0  0  0  0
    3.8408   -0.6785    2.5715 C   0  0  0  0  0
    4.9359    0.2533    3.0795 C   0  0  0  0  0
    4.9397    0.8902    4.3139 C   0  0  0  0  0
    6.0325    1.6885    4.6491 C   0  0  0  0  0
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    6.0188    0.4004    2.1795 C   0  0  0  0  0
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    7.7062    1.8648   -6.2512 C   0  0  0  0  0
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    6.9027   -0.4813   -5.8305 C   0  0  0  0  0
    6.0120    0.0334   -4.6850 C   0  0  0  0  0
    8.2859   -0.8505   -5.2697 C   0  0  0  0  0
    8.9443    0.3855   -4.6345 C   0  0  0  0  0
    9.0884    1.4866   -5.6973 C   0  0  0  0  0
    8.0566    0.8987   -3.4864 C   0  0  0  0  0
    1.1010    4.0029    0.5897 C   0  0  0  0  0
    0.4256    4.9230    0.1407 O   0  0  0  0  0
    2.3092    4.2372    1.1492 O   0  0  0  0  0
   -0.5144    1.0331   -2.0537 H   0  0  0  0  0
    0.6188    2.3999   -2.0314 H   0  0  0  0  0
   -1.2370    1.5129    0.2195 H   0  0  0  0  0
   -1.1607    3.1190   -0.5192 H   0  0  0  0  0
    0.2313    2.4647    1.7744 H   0  0  0  0  0
    2.0976    0.6171   -1.3836 H   0  0  0  0  0
    0.8188   -0.2090   -0.4604 H   0  0  0  0  0
    2.6375   -0.8698    0.8065 H   0  0  0  0  0
    4.3386   -0.8756   -0.5392 H   0  0  0  0  0
    6.7726   -0.3821    0.2863 H   0  0  0  0  0
    7.3037   -2.8962    0.4411 H   0  0  0  0  0
    6.6948   -5.1036    1.4003 H   0  0  0  0  0
    4.7340   -5.3324    2.8911 H   0  0  0  0  0
    3.3478   -3.3580    3.4778 H   0  0  0  0  0
    3.0251   -0.7912    3.2944 H   0  0  0  0  0
    4.1080    0.7793    5.0030 H   0  0  0  0  0
    6.0509    2.1978    5.6112 H   0  0  0  0  0
    7.9496    2.4625    4.0443 H   0  0  0  0  0
    7.9522    1.3060    1.8493 H   0  0  0  0  0
    5.8014   -0.0928   -1.9636 H   0  0  0  0  0
    6.1963    2.7274   -2.4239 H   0  0  0  0  0
    4.7674    2.1075   -3.2529 H   0  0  0  0  0
    7.2635    3.2748   -4.6644 H   0  0  0  0  0
    5.8374    2.6647   -5.4974 H   0  0  0  0  0
    7.8151    2.6504   -7.0084 H   0  0  0  0  0
    6.0816    0.8820   -7.3085 H   0  0  0  0  0
    7.6791    0.2612   -7.7172 H   0  0  0  0  0
    6.4423   -1.3649   -6.2867 H   0  0  0  0  0
    5.0174    0.2829   -5.0755 H   0  0  0  0  0
    5.8703   -0.7770   -3.9607 H   0  0  0  0  0
    8.9228   -1.2429   -6.0721 H   0  0  0  0  0
    8.1877   -1.6485   -4.5232 H   0  0  0  0  0
    9.9326    0.1173   -4.2444 H   0  0  0  0  0
    9.5727    2.3685   -5.2603 H   0  0  0  0  0
    9.7369    1.1381   -6.5106 H   0  0  0  0  0
    7.9874    0.1229   -2.7148 H   0  0  0  0  0
    8.5315    1.7695   -3.0159 H   0  0  0  0  0
    2.6947    3.4343    1.5785 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
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  6  8  1  0  0  0
  6  7  2  0  0  0
  8 17  1  0  0  0
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  9 24  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL301740

>  <PubChem CID>
44296980

>  <Formula>
C34H38N2O4

>  <Molecular Weight>
538.688000

>  <IUPAC Name>


>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(N(C1)C(=O)C2C(C3C4=CC=CC=C4C2C5=CC=CC=C35)C(=O)NCC67CC8CC(C6)CC(C8)C7)C(=O)O

>  <Isomeric SMILES>
C1C[C@@H](N(C1)C(=O)C2C(C3C4=CC=CC=C4C2C5=CC=CC=C35)C(=O)NCC67CC8CC(C6)CC(C8)C7)C(=O)O

>  <InChI Std. ID>
InChI=1S/C34H38N2O4/c37-31(35-18-34-15-19-12-20(16-34)14-21(13-19)17-34)29-27-22-6-1-3-8-24(22)28(25-9-4-2-7-23(25)27)30(29)32(38)36-11-5-10-26(36)33(39)40/h1-4,6-9,19-21,26-30H,5,10-18H2,(H,35,37)(H,39,40)/t19?,20?,21?,26-,27?,28?,29?,30?,34?/m1/s1

>  <InChI Key>
AXQTVYXHMODLGF-RAFCNTFUSA-N

