
 CHEMBL354103

 91 96  0  0  0  0  0  0  0  0999 V2000
    1.3790  -11.5782    4.3273 C   0  0  0  0  0
    2.2770  -10.7220    3.6568 C   0  0  0  0  0
    1.9100   -9.4132    3.3259 C   0  0  0  0  0
    0.6415   -9.0049    3.6877 C   0  0  0  0  0
   -0.2411   -9.8466    4.3421 C   0  0  0  0  0
    0.0966  -11.1431    4.6764 C   0  0  0  0  0
   -1.4851   -9.1062    4.5506 C   0  0  0  0  0
   -2.5013   -9.5813    5.0223 O   0  0  0  0  0
   -1.2684   -7.8425    4.0709 N   0  0  0  0  0
   -0.0357   -7.7246    3.4869 C   0  0  0  0  0
    0.4330   -6.7816    2.8790 O   0  0  0  0  0
   -2.2721   -6.7978    4.0544 C   0  0  0  0  0
   -3.1090   -6.8499    2.7823 C   0  0  0  0  0
   -4.1560   -5.7450    2.7616 C   0  0  0  0  0
   -4.8445   -5.7720    1.5088 O   0  0  0  0  0
   -5.9233   -6.6659    1.5841 N   0  0  0  0  0
   -6.3497   -6.8797    0.3832 C   0  0  0  0  0
   -7.5039   -7.7587    0.1295 C   0  0  0  0  0
   -7.8938   -8.0070   -1.1804 C   0  0  0  0  0
   -9.0037   -8.8108   -1.4081 C   0  0  0  0  0
   -9.7070   -9.3358   -0.3746 N   0  0  0  0  0
   -9.3169   -9.1178    0.9052 C   0  0  0  0  0
   -8.2127   -8.3255    1.1840 C   0  0  0  0  0
  -10.9159  -10.1570   -0.6478 C   0  0  0  0  0
  -12.1360   -9.2362   -0.7506 C   0  0  0  0  0
  -13.4367  -10.0030   -1.0315 C   0  0  0  0  0
  -14.6378   -9.0516   -1.1397 C   0  0  0  0  0
  -15.9539   -9.7897   -1.4027 C   0  0  0  0  0
  -17.0611   -8.8014   -1.4894 N   0  0  0  0  0
  -17.4233   -8.3020   -2.6962 C   0  0  0  0  0
  -18.4406   -7.3648   -2.7983 C   0  0  0  0  0
  -19.0915   -6.9438   -1.6425 C   0  0  0  0  0
  -18.7283   -7.4734   -0.4110 C   0  0  0  0  0
  -17.7061   -8.4131   -0.3615 C   0  0  0  0  0
  -20.1659   -5.9380   -1.7099 C   0  0  0  0  0
  -20.5694   -5.4762   -2.8466 N   0  0  0  0  0
  -21.5877   -4.5409   -2.6077 O   0  0  0  0  0
  -22.2771   -4.2737   -3.8324 C   0  0  0  0  0
  -23.3304   -5.3488   -4.0632 C   0  0  0  0  0
  -24.0919   -5.1147   -5.3618 C   0  0  0  0  0
  -25.1037   -6.1315   -5.5686 N   0  0  0  0  0
  -24.8621   -7.3491   -6.1448 C   0  0  0  0  0
  -23.8162   -7.7976   -6.5757 O   0  0  0  0  0
  -26.1250   -8.0858   -6.0998 C   0  0  0  0  0
  -26.4471   -9.3427   -6.5728 C   0  0  0  0  0
  -27.7549   -9.7894   -6.3571 C   0  0  0  0  0
  -28.6932   -8.9835   -5.6782 C   0  0  0  0  0
  -28.3413   -7.7153   -5.2053 C   0  0  0  0  0
  -27.0468   -7.2943   -5.4368 C   0  0  0  0  0
  -26.3748   -6.0504   -5.0667 C   0  0  0  0  0
  -26.8778   -5.1644   -4.4035 O   0  0  0  0  0
    1.6926  -12.5913    4.5770 H   0  0  0  0  0
    3.2704  -11.0852    3.3965 H   0  0  0  0  0
    2.5920   -8.7448    2.8104 H   0  0  0  0  0
   -0.6029  -11.7933    5.1927 H   0  0  0  0  0
   -1.7635   -5.8300    4.1291 H   0  0  0  0  0
   -2.9158   -6.9193    4.9330 H   0  0  0  0  0
   -3.5988   -7.8274    2.6886 H   0  0  0  0  0
   -2.4663   -6.7612    1.8972 H   0  0  0  0  0
   -3.6750   -4.7647    2.8441 H   0  0  0  0  0
   -4.8637   -5.8382    3.5946 H   0  0  0  0  0
   -5.8637   -6.4073   -0.4906 H   0  0  0  0  0
   -7.3462   -7.5828   -2.0196 H   0  0  0  0  0
   -9.3462   -9.0317   -2.4155 H   0  0  0  0  0
   -9.9016   -9.5733    1.6999 H   0  0  0  0  0
   -7.9137   -8.1474    2.2163 H   0  0  0  0  0
  -11.0242  -10.8842    0.1642 H   0  0  0  0  0
  -10.7440  -10.7089   -1.5785 H   0  0  0  0  0
  -11.9704   -8.4987   -1.5456 H   0  0  0  0  0
  -12.2423   -8.6679    0.1817 H   0  0  0  0  0
  -13.6145  -10.7278   -0.2281 H   0  0  0  0  0
  -13.3340  -10.5698   -1.9646 H   0  0  0  0  0
  -14.4589   -8.3283   -1.9449 H   0  0  0  0  0
  -14.7248   -8.4695   -0.2140 H   0  0  0  0  0
  -16.1939  -10.4921   -0.5970 H   0  0  0  0  0
  -15.9227  -10.3497   -2.3438 H   0  0  0  0  0
  -16.8888   -8.6544   -3.5744 H   0  0  0  0  0
  -18.7208   -6.9664   -3.7727 H   0  0  0  0  0
  -19.2325   -7.1667    0.5031 H   0  0  0  0  0
  -17.3899   -8.8573    0.5786 H   0  0  0  0  0
  -20.6151   -5.5992   -0.7581 H   0  0  0  0  0
  -21.5654   -4.2131   -4.6649 H   0  0  0  0  0
  -22.7530   -3.2927   -3.7310 H   0  0  0  0  0
  -24.0214   -5.3702   -3.2107 H   0  0  0  0  0
  -22.8577   -6.3389   -4.0769 H   0  0  0  0  0
  -23.4000   -5.1379   -6.2114 H   0  0  0  0  0
  -24.5820   -4.1348   -5.3399 H   0  0  0  0  0
  -25.7169   -9.9543   -7.0923 H   0  0  0  0  0
  -28.0572  -10.7717   -6.7176 H   0  0  0  0  0
  -29.7053   -9.3549   -5.5229 H   0  0  0  0  0
  -29.0534   -7.0864   -4.6803 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 52  1  0  0  0
  2  3  1  0  0  0
  2 53  1  0  0  0
  3  4  2  0  0  0
  3 54  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 55  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 56  1  0  0  0
 12 57  1  0  0  0
 13 14  1  0  0  0
 13 58  1  0  0  0
 13 59  1  0  0  0
 14 15  1  0  0  0
 14 60  1  0  0  0
 14 61  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 62  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 63  1  0  0  0
 20 21  2  0  0  0
 20 64  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 65  1  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 24 68  1  0  0  0
 25 26  1  0  0  0
 25 69  1  0  0  0
 25 70  1  0  0  0
 26 27  1  0  0  0
 26 71  1  0  0  0
 26 72  1  0  0  0
 27 28  1  0  0  0
 27 73  1  0  0  0
 27 74  1  0  0  0
 28 29  1  0  0  0
 28 75  1  0  0  0
 28 76  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 77  1  0  0  0
 31 32  2  0  0  0
 31 78  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 79  1  0  0  0
 34 80  1  0  0  0
 35 36  2  0  0  0
 35 81  1  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 39  1  0  0  0
 38 82  1  0  0  0
 38 83  1  0  0  0
 39 40  1  0  0  0
 39 84  1  0  0  0
 39 85  1  0  0  0
 40 41  1  0  0  0
 40 86  1  0  0  0
 40 87  1  0  0  0
 41 50  1  0  0  0
 41 42  1  0  0  0
 42 44  1  0  0  0
 42 43  2  0  0  0
 44 49  1  0  0  0
 44 45  2  0  0  0
 45 46  1  0  0  0
 45 88  1  0  0  0
 46 47  2  0  0  0
 46 89  1  0  0  0
 47 48  1  0  0  0
 47 90  1  0  0  0
 48 49  2  0  0  0
 48 91  1  0  0  0
 49 50  1  0  0  0
 50 51  2  0  0  0
M  CHG  2  21   1  29   1
M  END

>  <Chemical Name>
CHEMBL354103

>  <PubChem CID>
10843237

>  <Formula>
C39H40N6O6+2

>  <Molecular Weight>
688.785000

>  <IUPAC Name>
2-[3-[(E)-[1-[5-[4-[(E)-3-(1,3-dioxoisoindol-2-yl)propoxyiminomethyl]pyridin-1-ium-1-yl]pentyl]pyridin-1-ium-4-yl]methylideneamino]oxypropyl]isoindole-1,3-dione

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCON=CC3=CC=[N+](C=C3)CCCCC[N+]4=CC=C(C=C4)C=NOCCCN5C(=O)C6=CC=CC=C6C5=O

>  <Isomeric SMILES>
C1=CC=C2C(=O)N(C(=O)C2=C1)CCCO/N=C/C3=CC=[N+](C=C3)CCCCC[N+]4=CC=C(C=C4)/C=N/OCCCN5C(=O)C6=CC=CC=C6C5=O

>  <InChI Std. ID>
InChI=1S/C39H40N6O6/c46-36-32-10-2-3-11-33(32)37(47)44(36)20-8-26-50-40-28-30-14-22-42(23-15-30)18-6-1-7-19-43-24-16-31(17-25-43)29-41-51-27-9-21-45-38(48)34-12-4-5-13-35(34)39(45)49/h2-5,10-17,22-25,28-29H,1,6-9,18-21,26-27H2/q+2/b40-28+,41-29+

>  <InChI Key>
AUKQNOJPVLYMFE-ICKILNQYSA-N

