
 CHEMBL2164612

 94 96  0  0  0  0  0  0  0  0999 V2000
   -0.3842    2.3659    2.2071 B   0  0  0  0  0
   -1.4033    1.6033    1.5045 F   0  0  0  0  0
    0.6963    1.4788    2.6062 F   0  0  0  0  0
   -0.9683    2.9811    3.3877 F   0  0  0  0  0
    0.1379    3.4007    1.3294 F   0  0  0  0  0
    1.0612    0.0534   -0.5279 C   0  0  0  0  0
    2.5577    0.1528   -0.3300 C   0  0  0  0  0
    3.1043    1.4340   -0.1524 C   0  0  0  0  0
    4.4751    1.6080    0.0181 C   0  0  0  0  0
    5.2929    0.4732    0.0176 C   0  0  0  0  0
    4.7455   -0.8057   -0.1536 C   0  0  0  0  0
    3.3777   -0.9665   -0.3206 N   0  0  0  0  0
    2.8004   -2.3224   -0.5130 C   0  0  0  0  0
    2.8056   -3.1581    0.7791 C   0  0  0  0  0
    2.2602   -4.3920    0.4829 O   0  0  0  0  0
    2.0719   -5.4351    1.3345 C   0  0  0  0  0
    1.4494   -6.5873    0.8319 C   0  0  0  0  0
    1.2328   -7.6937    1.6802 C   0  0  0  0  0
    1.6473   -7.6576    3.0204 C   0  0  0  0  0
    2.2689   -6.4998    3.5166 C   0  0  0  0  0
    2.4769   -5.3937    2.6836 C   0  0  0  0  0
    1.4308   -8.8599    3.9160 C   0  0  0  0  0
    2.7459   -9.4791    4.3247 C   0  0  0  0  0
    2.7815  -10.5806    5.1065 C   0  0  0  0  0
    4.0515  -11.2842    5.5402 C   0  0  0  0  0
    5.3104  -10.7981    5.0996 C   0  0  0  0  0
    6.4994  -11.4115    5.4788 C   0  0  0  0  0
    6.4785  -12.5223    6.3010 C   0  0  0  0  0
    5.2711  -13.0350    6.7595 C   0  0  0  0  0
    4.0323  -12.4432    6.3991 C   0  0  0  0  0
    2.7429  -13.0507    6.9043 C   0  0  0  0  0
    2.6782  -14.0130    7.8542 C   0  0  0  0  0
    1.3923  -14.5944    8.2996 C   0  0  0  0  0
    1.3920  -15.4418    9.1809 O   0  0  0  0  0
    0.2267  -14.2144    7.7349 O   0  0  0  0  0
    1.0755   -6.5959   -0.4765 O   0  0  0  0  0
    0.3810   -7.6065   -1.1071 C   0  0  0  0  0
    5.7318   -1.9564   -0.1819 C   0  0  0  0  0
    5.0070    2.9969    0.1743 C   0  0  0  0  0
    6.3176    3.3041    0.2087 C   0  0  0  0  0
    6.7699    4.7073    0.3419 C   0  0  0  0  0
    8.0835    4.9962    0.2830 C   0  0  0  0  0
    8.6611    6.3670    0.3913 C   0  0  0  0  0
   10.0428    6.5171    0.2141 C   0  0  0  0  0
   10.6456    7.7735    0.2952 C   0  0  0  0  0
    9.8807    8.9288    0.5696 C   0  0  0  0  0
    8.4877    8.7700    0.7549 C   0  0  0  0  0
    7.8869    7.5101    0.6621 C   0  0  0  0  0
   10.5042   10.2320    0.6583 N   0  0  0  0  0
    9.9130   11.3140    1.4337 C   0  0  0  0  0
   11.7571   10.5303   -0.0231 C   0  0  0  0  0
    0.8364   -0.3847   -1.5230 H   0  0  0  0  0
    0.5688    1.0482   -0.4988 H   0  0  0  0  0
    0.6123   -0.5676    0.2753 H   0  0  0  0  0
    2.4557    2.3029   -0.1614 H   0  0  0  0  0
    6.3612    0.5570    0.1413 H   0  0  0  0  0
    3.3253   -2.8385   -1.3449 H   0  0  0  0  0
    1.7439   -2.2941   -0.8353 H   0  0  0  0  0
    2.1842   -2.6457    1.5457 H   0  0  0  0  0
    3.8261   -3.2894    1.1872 H   0  0  0  0  0
    0.7568   -8.5872    1.3000 H   0  0  0  0  0
    2.5893   -6.4557    4.5504 H   0  0  0  0  0
    2.9558   -4.5136    3.0918 H   0  0  0  0  0
    0.8493   -9.6388    3.3768 H   0  0  0  0  0
    0.8472   -8.5523    4.8111 H   0  0  0  0  0
    3.6449   -9.0131    3.9532 H   0  0  0  0  0
    1.8249  -10.9630    5.4253 H   0  0  0  0  0
    5.4023   -9.9419    4.4567 H   0  0  0  0  0
    7.4453  -11.0215    5.1234 H   0  0  0  0  0
    7.4095  -12.9977    6.5858 H   0  0  0  0  0
    5.3284  -13.9096    7.3830 H   0  0  0  0  0
    1.8040  -12.7139    6.4972 H   0  0  0  0  0
    3.5652  -14.3943    8.3367 H   0  0  0  0  0
   -0.6126  -14.6104    8.0107 H   0  0  0  0  0
    0.2474   -7.3369   -2.1749 H   0  0  0  0  0
   -0.6212   -7.7231   -0.6430 H   0  0  0  0  0
    0.9460   -8.5612   -1.0557 H   0  0  0  0  0
    6.4752   -1.7738   -0.9866 H   0  0  0  0  0
    5.3049   -2.9522   -0.3853 H   0  0  0  0  0
    6.2680   -2.0049    0.7894 H   0  0  0  0  0
    4.2864    3.8093    0.2394 H   0  0  0  0  0
    7.0739    2.5368    0.1194 H   0  0  0  0  0
    6.0261    5.4834    0.4699 H   0  0  0  0  0
    8.7809    4.1752    0.1312 H   0  0  0  0  0
   10.6624    5.6522    0.0087 H   0  0  0  0  0
   11.7155    7.8215    0.1651 H   0  0  0  0  0
    7.8452    9.6150    0.9477 H   0  0  0  0  0
    6.8196    7.4468    0.8061 H   0  0  0  0  0
    9.0147   11.0165    2.0036 H   0  0  0  0  0
    9.6560   12.1622    0.7649 H   0  0  0  0  0
   10.6473   11.6651    2.1898 H   0  0  0  0  0
   12.1207    9.7122   -0.6705 H   0  0  0  0  0
   12.5423   10.7820    0.7205 H   0  0  0  0  0
   11.6093   11.4020   -0.6956 H   0  0  0  0  0
  1  5  1  0  0  0
  1  4  1  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  6  7  1  0  0  0
  6 52  1  0  0  0
  6 53  1  0  0  0
  6 54  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 55  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 56  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 13 58  1  0  0  0
 14 15  1  0  0  0
 14 59  1  0  0  0
 14 60  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 61  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 62  1  0  0  0
 21 63  1  0  0  0
 22 23  1  0  0  0
 22 64  1  0  0  0
 22 65  1  0  0  0
 23 24  2  0  0  0
 23 66  1  0  0  0
 24 25  1  0  0  0
 24 67  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 68  1  0  0  0
 27 28  2  0  0  0
 27 69  1  0  0  0
 28 29  1  0  0  0
 28 70  1  0  0  0
 29 30  2  0  0  0
 29 71  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 72  1  0  0  0
 32 33  1  0  0  0
 32 73  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 74  1  0  0  0
 36 37  1  0  0  0
 37 75  1  0  0  0
 37 76  1  0  0  0
 37 77  1  0  0  0
 38 78  1  0  0  0
 38 79  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
 42 43  1  0  0  0
 42 84  1  0  0  0
 43 44  2  0  0  0
 43 48  1  0  0  0
 44 45  1  0  0  0
 44 85  1  0  0  0
 45 46  2  0  0  0
 45 86  1  0  0  0
 46 47  1  0  0  0
 46 49  1  0  0  0
 47 48  2  0  0  0
 47 87  1  0  0  0
 48 88  1  0  0  0
 49 51  1  0  0  0
 49 50  1  0  0  0
 50 89  1  0  0  0
 50 90  1  0  0  0
 50 91  1  0  0  0
 51 92  1  0  0  0
 51 93  1  0  0  0
 51 94  1  0  0  0
M  CHG  2   1  -1  12   1
M  END

>  <Chemical Name>
CHEMBL2164612

>  <PubChem CID>
71458757

>  <Formula>
C40H43BF4N2O4

>  <Molecular Weight>
702.598000

>  <IUPAC Name>
(E)-3-[2-[(E)-3-[4-[2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-2,6-dimethylpyridin-1-ium-1-yl]ethoxy]-3-methoxyphenyl]prop-1-enyl]phenyl]prop-2-enoic acid;tetrafluoroborate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
[B-](F)(F)(F)F.CC1=CC(=CC(=[N+]1CCOC2=C(C=C(C=C2)CC=CC3=CC=CC=C3C=CC(=O)O)OC)C)C=CC=CC4=CC=C(C=C4)N(C)C

>  <Isomeric SMILES>
[B-](F)(F)(F)F.CC1=CC(=CC(=[N+]1CCOC2=C(C=C(C=C2)C/C=C/C3=CC=CC=C3/C=C/C(=O)O)OC)C)/C=C/C=C/C4=CC=C(C=C4)N(C)C

>  <InChI Std. ID>
InChI=1S/C40H42N2O4.BF4/c1-30-27-34(12-7-6-11-32-17-21-37(22-18-32)41(3)4)28-31(2)42(30)25-26-46-38-23-19-33(29-39(38)45-5)13-10-16-35-14-8-9-15-36(35)20-24-40(43)44;2-1(3,4)5/h6-12,14-24,27-29H,13,25-26H2,1-5H3;/q;-1/p+1/b16-10+,24-20+;

>  <InChI Key>
AAPXAUBEBZRKLQ-FZYAHIAHSA-O

