
 CHEMBL137180

 93100  0  0  0  0  0  0  0  0999 V2000
    3.5628    6.8852    0.6561 C   0  0  0  0  0
    2.8412    5.8923   -0.0019 C   0  0  0  0  0
    3.3258    4.5807   -0.0538 C   0  0  0  0  0
    4.5488    4.2472    0.5414 C   0  0  0  0  0
    5.2624    5.2629    1.2040 C   0  0  0  0  0
    4.7741    6.5698    1.2625 C   0  0  0  0  0
    5.1617    2.8597    0.5150 C   0  0  0  0  0
    4.4773    1.7489   -0.3089 C   0  0  0  0  0
    4.5156    2.0921   -1.8088 C   0  0  0  0  0
    5.4639    2.7113   -2.2863 O   0  0  0  0  0
    3.4456    1.5640   -2.5147 N   0  0  0  0  0
    3.1197    1.8081   -3.8661 C   0  0  0  0  0
    1.9847    1.1733   -4.3879 C   0  0  0  0  0
    1.5669    1.4323   -5.7015 C   0  0  0  0  0
    2.2825    2.3235   -6.5042 C   0  0  0  0  0
    3.4267    2.9438   -5.9966 C   0  0  0  0  0
    3.8412    2.6813   -4.6837 C   0  0  0  0  0
    4.2262    3.8983   -6.7999 C   0  0  0  0  0
    5.3137    4.3559   -6.5103 O   0  0  0  0  0
    3.5904    4.2813   -7.9209 O   0  0  0  0  0
    0.3496    0.8062   -6.2840 C   0  0  0  0  0
   -0.1783    1.1117   -7.3371 O   0  0  0  0  0
   -0.1133   -0.2113   -5.5339 O   0  0  0  0  0
    5.2336    0.4999   -0.1688 N   0  0  0  0  0
    4.6604   -0.7454   -0.1494 C   0  0  0  0  0
    3.4371   -0.8857   -0.1490 O   0  0  0  0  0
    5.6099   -1.9616   -0.0752 C   0  0  0  0  0
    6.6129   -2.1721   -1.2722 C   0  0  0  0  0
    8.0783   -1.9792   -0.7650 C   0  0  0  0  0
    8.2702   -3.1977    0.1450 C   0  0  0  0  0
    9.2445   -4.1726   -0.0051 C   0  0  0  0  0
    9.2836   -5.2151    0.9243 C   0  0  0  0  0
    8.3609   -5.2705    1.9784 C   0  0  0  0  0
    7.3791   -4.2876    2.1371 C   0  0  0  0  0
    7.3333   -3.2480    1.2192 C   0  0  0  0  0
    6.4084   -2.0234    1.2792 C   0  0  0  0  0
    7.3557   -0.8247    1.2934 C   0  0  0  0  0
    7.4501    0.1180    2.3081 C   0  0  0  0  0
    8.3586    1.1642    2.1566 C   0  0  0  0  0
    9.1493    1.2640    1.0011 C   0  0  0  0  0
    9.0743    0.3000   -0.0096 C   0  0  0  0  0
    8.1911   -0.7583    0.1466 C   0  0  0  0  0
    6.2929   -1.5013   -2.5959 C   0  0  0  0  0
    5.2431   -0.9055   -2.8025 O   0  0  0  0  0
    7.2128   -1.7373   -3.5954 N   0  0  0  0  0
    7.0541   -1.2076   -4.9363 C   0  0  0  0  0
    7.7576    0.1127   -5.1284 C   0  0  0  0  0
    8.4276    0.3952   -6.3296 C   0  0  0  0  0
    9.0009    1.6602   -6.5671 C   0  0  0  0  0
    9.6498    1.9654   -7.7751 C   0  0  0  0  0
   10.1864    3.2363   -7.9969 C   0  0  0  0  0
   10.0857    4.2175   -7.0148 C   0  0  0  0  0
    9.4480    3.9308   -5.8091 C   0  0  0  0  0
    8.9022    2.6608   -5.5745 C   0  0  0  0  0
    8.2380    2.3772   -4.3789 C   0  0  0  0  0
    7.6679    1.1237   -4.1658 C   0  0  0  0  0
    3.1832    7.9027    0.6919 H   0  0  0  0  0
    1.8984    6.1398   -0.4834 H   0  0  0  0  0
    2.7263    3.8448   -0.5806 H   0  0  0  0  0
    6.2181    5.0392    1.6745 H   0  0  0  0  0
    5.3433    7.3408    1.7748 H   0  0  0  0  0
    5.2243    2.5172    1.5569 H   0  0  0  0  0
    6.1993    2.9688    0.1669 H   0  0  0  0  0
    3.4448    1.6015    0.0259 H   0  0  0  0  0
    2.9055    0.8501   -2.0300 H   0  0  0  0  0
    1.4112    0.4892   -3.7657 H   0  0  0  0  0
    1.9505    2.5284   -7.5201 H   0  0  0  0  0
    4.7338    3.1862   -4.3254 H   0  0  0  0  0
    4.2097    4.9313   -8.3152 H   0  0  0  0  0
   -0.8757   -0.5529   -6.0489 H   0  0  0  0  0
    6.2087    0.5770   -0.4274 H   0  0  0  0  0
    4.9367   -2.8336   -0.0897 H   0  0  0  0  0
    6.5059   -3.2371   -1.5484 H   0  0  0  0  0
    8.8364   -1.9551   -1.5518 H   0  0  0  0  0
    9.9701   -4.1262   -0.8097 H   0  0  0  0  0
   10.0492   -5.9822    0.8355 H   0  0  0  0  0
    8.4222   -6.0881    2.6963 H   0  0  0  0  0
    6.6900   -4.3306    2.9729 H   0  0  0  0  0
    5.7459   -2.0355    2.1501 H   0  0  0  0  0
    6.8402    0.0431    3.2035 H   0  0  0  0  0
    8.4609    1.9066    2.9452 H   0  0  0  0  0
    9.8501    2.0908    0.9054 H   0  0  0  0  0
    9.7202    0.3743   -0.8796 H   0  0  0  0  0
    8.0333   -2.3000   -3.4272 H   0  0  0  0  0
    5.9921   -1.0968   -5.1796 H   0  0  0  0  0
    7.4795   -1.9623   -5.6082 H   0  0  0  0  0
    8.4828   -0.3667   -7.1046 H   0  0  0  0  0
    9.7304    1.2178   -8.5601 H   0  0  0  0  0
   10.6744    3.4632   -8.9407 H   0  0  0  0  0
   10.4917    5.2102   -7.1878 H   0  0  0  0  0
    9.3612    4.7110   -5.0560 H   0  0  0  0  0
    8.1167    3.1393   -3.6117 H   0  0  0  0  0
    7.1143    0.9693   -3.2447 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 57  1  0  0  0
  2  3  1  0  0  0
  2 58  1  0  0  0
  3  4  2  0  0  0
  3 59  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 60  1  0  0  0
  6 61  1  0  0  0
  7  8  1  0  0  0
  7 62  1  0  0  0
  7 63  1  0  0  0
  8 24  1  0  0  0
  8  9  1  0  0  0
  8 64  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 65  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 66  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 67  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 17 68  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 69  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 70  1  0  0  0
 24 25  1  0  0  0
 24 71  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 36  1  0  0  0
 27 28  1  0  0  0
 27 72  1  0  0  0
 28 29  1  0  0  0
 28 43  1  0  0  0
 28 73  1  0  0  0
 29 30  1  0  0  0
 29 42  1  0  0  0
 29 74  1  0  0  0
 30 35  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 75  1  0  0  0
 32 33  2  0  0  0
 32 76  1  0  0  0
 33 34  1  0  0  0
 33 77  1  0  0  0
 34 35  2  0  0  0
 34 78  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 79  1  0  0  0
 37 42  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 80  1  0  0  0
 39 40  2  0  0  0
 39 81  1  0  0  0
 40 41  1  0  0  0
 40 82  1  0  0  0
 41 42  2  0  0  0
 41 83  1  0  0  0
 43 45  1  0  0  0
 43 44  2  0  0  0
 45 46  1  0  0  0
 45 84  1  0  0  0
 46 47  1  0  0  0
 46 85  1  0  0  0
 46 86  1  0  0  0
 47 56  1  0  0  0
 47 48  2  0  0  0
 48 49  1  0  0  0
 48 87  1  0  0  0
 49 54  1  0  0  0
 49 50  2  0  0  0
 50 51  1  0  0  0
 50 88  1  0  0  0
 51 52  2  0  0  0
 51 89  1  0  0  0
 52 53  1  0  0  0
 52 90  1  0  0  0
 53 54  2  0  0  0
 53 91  1  0  0  0
 54 55  1  0  0  0
 55 56  2  0  0  0
 55 92  1  0  0  0
 56 93  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137180

>  <PubChem CID>
10795116

>  <Formula>
C46H37N3O7

>  <Molecular Weight>
743.816000

>  <IUPAC Name>


>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)NC(=O)C3C(C4C5=CC=CC=C5C3C6=CC=CC=C46)C(=O)NCC7=CC8=CC=CC=C8C=C7

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@@H](C(=O)NC2=CC(=CC(=C2)C(=O)O)C(=O)O)NC(=O)C3C(C4C5=CC=CC=C5C3C6=CC=CC=C46)C(=O)NCC7=CC8=CC=CC=C8C=C7

>  <InChI Std. ID>
InChI=1S/C46H37N3O7/c50-42(48-32-23-30(45(53)54)22-31(24-32)46(55)56)37(21-26-10-2-1-3-11-26)49-44(52)41-39-35-16-8-6-14-33(35)38(34-15-7-9-17-36(34)39)40(41)43(51)47-25-27-18-19-28-12-4-5-13-29(28)20-27/h1-20,22-24,37-41H,21,25H2,(H,47,51)(H,48,50)(H,49,52)(H,53,54)(H,55,56)/t37-,38?,39?,40?,41?/m0/s1

>  <InChI Key>
FEWIIHAXTSMYHS-PLKKMKAISA-N

