
 CHEMBL405691

116130  0  0  0  0  0  0  0  0999 V2000
   -0.7690   -0.4175    1.6108 C   0  0  0  0  0
    0.1612    0.7842    1.6604 C   0  0  0  0  0
    0.7660    0.8510    3.0758 N   0  0  0  0  0
    0.6033    2.4283    3.6461 C   0  0  0  0  0
   -0.8310    2.7628    4.0853 C   0  0  0  0  0
   -1.5167    3.9101    4.1452 C   0  0  0  0  0
   -3.0007    3.8998    4.4456 C   0  0  0  0  0
   -3.7627    3.3756    3.3638 O   0  0  0  0  0
   -3.7775    1.9755    3.0457 C   0  0  0  0  0
   -2.9907    1.0275    3.9832 C   0  0  0  0  0
   -1.5792    1.5140    4.2368 C   0  0  0  0  0
   -0.7263    0.5432    5.0619 C   0  0  0  0  0
   -0.0675   -0.2591    3.9626 C   0  0  0  0  0
   -1.1906   -0.8359    3.0390 C   0  0  0  0  0
   -2.6979   -0.4650    3.5808 C   0  0  0  0  0
   -3.5862   -1.3034    2.7958 N   0  0  0  0  0
   -4.9721   -1.0197    2.4972 C   0  0  0  0  0
   -4.9997   -0.4359    1.0909 C   0  0  0  0  0
   -6.4137   -0.4399    0.5176 C   0  0  0  0  0
   -6.3717    0.0355   -0.9411 C   0  0  0  0  0
   -6.5668    1.5325   -0.8007 C   0  0  0  0  0
   -5.6183    2.1192    0.3209 C   0  0  0  0  0
   -4.4946    1.0276    0.7823 C   0  0  0  0  0
   -3.4741    1.7435    1.6022 N   0  0  0  0  0
   -3.4542    2.9664    0.8057 C   0  0  0  0  0
   -2.3906    3.8511    0.7346 C   0  0  0  0  0
   -2.4857    4.9511   -0.1207 C   0  0  0  0  0
   -3.6343    5.1597   -0.8979 C   0  0  0  0  0
   -4.7129    4.2757   -0.8342 C   0  0  0  0  0
   -4.6109    3.1833    0.0123 C   0  0  0  0  0
   -6.5775    2.6554    1.4215 C   0  0  0  0  0
   -7.9493    2.8046    0.7828 C   0  0  0  0  0
   -8.0765    1.7065   -0.2692 N   0  0  0  0  0
   -8.7589    0.3303    0.3114 C   0  0  0  0  0
   -7.7976   -0.6497    0.9974 C   0  0  0  0  0
   -8.0676   -1.3804    2.0952 C   0  0  0  0  0
   -7.0817   -2.1294    2.9696 C   0  0  0  0  0
   -5.7584   -2.2101    2.4549 O   0  0  0  0  0
   -8.9581    2.1952   -1.4532 C   0  0  0  0  0
  -10.4173    2.4571   -1.1481 C   0  0  0  0  0
  -11.3826    1.4550   -1.3646 C   0  0  0  0  0
  -12.7345    1.6895   -1.0984 C   0  0  0  0  0
  -13.1318    2.9452   -0.6326 C   0  0  0  0  0
  -12.1959    3.9625   -0.4247 C   0  0  0  0  0
  -10.8433    3.7139   -0.6805 C   0  0  0  0  0
  -14.5461    3.1996   -0.3683 N   0  0  0  0  0
  -14.9616    4.3462   -0.5724 O   0  0  0  0  0
  -15.2183    2.2493    0.0529 O   0  0  0  0  0
   -2.8627   -2.4982    2.6715 C   0  0  0  0  0
   -3.3112   -3.7659    2.3475 C   0  0  0  0  0
   -2.4115   -4.8401    2.3542 C   0  0  0  0  0
   -1.0614   -4.6500    2.6713 C   0  0  0  0  0
   -0.5808   -3.3770    2.9611 C   0  0  0  0  0
   -1.4776   -2.3185    2.9448 C   0  0  0  0  0
    2.2844    0.5541    3.0787 C   0  0  0  0  0
    2.7399   -0.8027    2.5822 C   0  0  0  0  0
    2.9815   -1.0352    1.2167 C   0  0  0  0  0
    3.3725   -2.2982    0.7574 C   0  0  0  0  0
    3.5484   -3.3437    1.6697 C   0  0  0  0  0
    3.3663   -3.1203    3.0383 C   0  0  0  0  0
    2.9736   -1.8540    3.4874 C   0  0  0  0  0
    3.9125   -4.6828    1.1878 N   0  0  0  0  0
    3.9919   -5.5884    2.0281 O   0  0  0  0  0
    4.0875   -4.8239   -0.0292 O   0  0  0  0  0
   -0.2140   -1.2257    1.1149 H   0  0  0  0  0
   -1.6291   -0.2138    0.9648 H   0  0  0  0  0
   -0.3806    1.7114    1.4635 H   0  0  0  0  0
    0.9584    0.7400    0.9173 H   0  0  0  0  0
    0.9539    3.0641    2.8275 H   0  0  0  0  0
    1.2872    2.4874    4.4981 H   0  0  0  0  0
   -1.0511    4.8723    3.9441 H   0  0  0  0  0
   -3.2360    3.3790    5.3805 H   0  0  0  0  0
   -3.3236    4.9374    4.5862 H   0  0  0  0  0
   -4.8212    1.7052    3.2061 H   0  0  0  0  0
   -3.5253    1.0314    4.9439 H   0  0  0  0  0
   -1.4152    1.3720    3.1754 H   0  0  0  0  0
   -1.3142   -0.0770    5.7462 H   0  0  0  0  0
    0.0145    1.0343    5.7051 H   0  0  0  0  0
    0.6350   -0.9969    4.3434 H   0  0  0  0  0
   -2.7650   -0.9454    4.5773 H   0  0  0  0  0
   -5.3903   -0.3378    3.2426 H   0  0  0  0  0
   -4.4105   -1.1224    0.4611 H   0  0  0  0  0
   -6.5601    0.4217    1.1536 H   0  0  0  0  0
   -5.4189   -0.1955   -1.4311 H   0  0  0  0  0
   -7.1377   -0.4327   -1.5699 H   0  0  0  0  0
   -6.4836    2.0695   -1.7503 H   0  0  0  0  0
   -3.9266    0.8193   -0.1486 H   0  0  0  0  0
   -1.4950    3.7050    1.3188 H   0  0  0  0  0
   -1.6603    5.6578   -0.1878 H   0  0  0  0  0
   -3.6816    6.0291   -1.5527 H   0  0  0  0  0
   -5.5958    4.4695   -1.4332 H   0  0  0  0  0
   -6.2648    3.6208    1.8386 H   0  0  0  0  0
   -6.6693    1.9848    2.2809 H   0  0  0  0  0
   -8.0009    3.7706    0.2696 H   0  0  0  0  0
   -8.7714    2.7211    1.4994 H   0  0  0  0  0
   -9.1790   -0.1757   -0.5635 H   0  0  0  0  0
   -9.5647    0.6531    0.9774 H   0  0  0  0  0
   -9.0925   -1.4181    2.4665 H   0  0  0  0  0
   -7.4406   -3.1599    3.0665 H   0  0  0  0  0
   -7.0658   -1.6980    3.9767 H   0  0  0  0  0
   -8.4931    3.1098   -1.8435 H   0  0  0  0  0
   -8.8668    1.4346   -2.2386 H   0  0  0  0  0
  -11.1050    0.4814   -1.7674 H   0  0  0  0  0
  -13.4681    0.9036   -1.2767 H   0  0  0  0  0
  -12.5118    4.9456   -0.0764 H   0  0  0  0  0
  -10.1389    4.5317   -0.5359 H   0  0  0  0  0
   -4.3475   -3.9703    2.1088 H   0  0  0  0  0
   -2.7695   -5.8401    2.1155 H   0  0  0  0  0
   -0.3858   -5.5038    2.6691 H   0  0  0  0  0
    0.4732   -3.2395    3.1584 H   0  0  0  0  0
    2.6167    0.6926    4.1147 H   0  0  0  0  0
    2.7555    1.3441    2.4806 H   0  0  0  0  0
    2.8889   -0.2367    0.4824 H   0  0  0  0  0
    3.5423   -2.4498   -0.3084 H   0  0  0  0  0
    3.5228   -3.9193    3.7628 H   0  0  0  0  0
    2.8562   -1.7072    4.5609 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 65  1  0  0  0
  1 66  1  0  0  0
  2  3  1  0  0  0
  2 67  1  0  0  0
  2 68  1  0  0  0
  3 55  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 69  1  0  0  0
  4 70  1  0  0  0
  5  6  2  0  0  0
  5 11  1  0  0  0
  6  7  1  0  0  0
  6 71  1  0  0  0
  7  8  1  0  0  0
  7 72  1  0  0  0
  7 73  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
  9 74  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 75  1  0  0  0
 11 12  1  0  0  0
 11 76  1  0  0  0
 12 13  1  0  0  0
 12 77  1  0  0  0
 12 78  1  0  0  0
 13 14  1  0  0  0
 13 79  1  0  0  0
 14 54  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 80  1  0  0  0
 16 17  1  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 81  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 82  1  0  0  0
 19 20  1  0  0  0
 19 35  1  0  0  0
 19 83  1  0  0  0
 20 21  1  0  0  0
 20 84  1  0  0  0
 20 85  1  0  0  0
 21 22  1  0  0  0
 21 33  1  0  0  0
 21 86  1  0  0  0
 22 30  1  0  0  0
 22 31  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 87  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 88  1  0  0  0
 27 28  2  0  0  0
 27 89  1  0  0  0
 28 29  1  0  0  0
 28 90  1  0  0  0
 29 30  2  0  0  0
 29 91  1  0  0  0
 31 32  1  0  0  0
 31 92  1  0  0  0
 31 93  1  0  0  0
 32 33  1  0  0  0
 32 94  1  0  0  0
 32 95  1  0  0  0
 33 39  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 34 96  1  0  0  0
 34 97  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 36 98  1  0  0  0
 37 38  1  0  0  0
 37 99  1  0  0  0
 37100  1  0  0  0
 39 40  1  0  0  0
 39101  1  0  0  0
 39102  1  0  0  0
 40 41  2  0  0  0
 40 45  1  0  0  0
 41 42  1  0  0  0
 41103  1  0  0  0
 42 43  2  0  0  0
 42104  1  0  0  0
 43 44  1  0  0  0
 43 46  1  0  0  0
 44 45  2  0  0  0
 44105  1  0  0  0
 45106  1  0  0  0
 46 48  1  0  0  0
 46 47  2  0  0  0
 49 50  2  0  0  0
 49 54  1  0  0  0
 50 51  1  0  0  0
 50107  1  0  0  0
 51 52  2  0  0  0
 51108  1  0  0  0
 52 53  1  0  0  0
 52109  1  0  0  0
 53 54  2  0  0  0
 53110  1  0  0  0
 55 56  1  0  0  0
 55111  1  0  0  0
 55112  1  0  0  0
 56 57  2  0  0  0
 56 61  1  0  0  0
 57 58  1  0  0  0
 57113  1  0  0  0
 58 59  2  0  0  0
 58114  1  0  0  0
 59 60  1  0  0  0
 59 62  1  0  0  0
 60 61  2  0  0  0
 60115  1  0  0  0
 61116  1  0  0  0
 62 64  1  0  0  0
 62 63  2  0  0  0
M  CHG  6   3   1  33   1  46   1  48  -1  62   1  64  -1
M  END

>  <Chemical Name>
CHEMBL405691

>  <PubChem CID>
44318760

>  <Formula>
C52H52N6O6+2

>  <Molecular Weight>
857.024000

>  <IUPAC Name>


>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C[N+]2(CC3=CCOC4C5C3CC2C16C5N(C7C8C9CC1C2(C8N4C3=CC=CC=C32)CC[N+]1(CC9=CCO7)CC1=CC=C(C=C1)[N+](=O)[O-])C1=CC=CC=C61)CC1=CC=C(C=C1)[N+](=O)[O-]

>  <Isomeric SMILES>
C1C[N+]2(CC3=CCO[C@@H]4[C@@H]5[C@H]3C[C@H]2C16[C@H]5N([C@H]7[C@@H]8[C@H]9C[C@H]1C2([C@H]8N4C3=CC=CC=C32)CC[N+]1(CC9=CCO7)CC1=CC=C(C=C1)[N+](=O)[O-])C1=CC=CC=C61)CC1=CC=C(C=C1)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C52H52N6O6/c59-55(60)35-13-9-31(10-14-35)27-57-21-19-51-39-5-1-3-7-41(39)53-47(51)45-37(25-43(51)57)33(29-57)18-24-64-50(45)54-42-8-4-2-6-40(42)52-20-22-58(28-32-11-15-36(16-12-32)56(61)62)30-34-17-23-63-49(53)46(48(52)54)38(34)26-44(52)58/h1-18,37-38,43-50H,19-30H2/q+2/t37-,38-,43-,44-,45+,46+,47-,48-,49+,50+,51?,52?,57?,58?/m0/s1

>  <InChI Key>
FWQAOOIYXMZHQQ-JNGULWDMSA-N

