
 CHEMBL3604302

 60 62  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    3.1136    0.0514    0.0222 C   0  0  0  0  0
    3.7569    1.3303    0.0871 C   0  0  0  0  0
    5.1356    1.2784    0.1631 C   0  0  0  0  0
    5.8068    0.1056    0.2206 N   0  0  0  0  0
    7.2570    0.3313    0.3099 C   0  0  0  0  0
    7.3494    1.7923    0.7095 C   0  0  0  0  0
    6.0943    2.4244    0.1351 C   0  0  0  0  0
    5.2225   -1.1203    0.1983 C   0  0  0  0  0
    3.8217   -1.2028    0.0959 C   0  0  0  0  0
    3.1376   -2.5489    0.0508 C   0  0  0  0  0
    3.2283   -3.1415   -1.2748 N   0  0  0  0  0
    3.4842   -4.4872   -1.4305 C   0  0  0  0  0
    3.8730   -5.1966   -0.5058 O   0  0  0  0  0
    3.3369   -5.0866   -2.7907 C   0  0  0  0  0
    4.0105   -6.2961   -3.0384 C   0  0  0  0  0
    3.9214   -6.9259   -4.2825 C   0  0  0  0  0
    3.1490   -6.3523   -5.2875 C   0  0  0  0  0
    2.4633   -5.1595   -5.0548 C   0  0  0  0  0
    2.5532   -4.5252   -3.8069 C   0  0  0  0  0
    3.0345   -7.1254   -6.8200 Cl  0  0  0  0  0
    6.1114   -2.3223    0.3572 C   0  0  0  0  0
    3.0363    2.6500    0.0680 C   0  0  0  0  0
    2.7500    3.0994   -1.2759 N   0  0  0  0  0
    3.5049    4.0374   -1.9355 C   0  0  0  0  0
    4.5578    4.4887   -1.5042 O   0  0  0  0  0
    2.9909    4.4866   -3.2578 C   0  0  0  0  0
    3.9128    4.8950   -4.2319 C   0  0  0  0  0
    3.4665    5.3532   -5.4749 C   0  0  0  0  0
    2.0989    5.4190   -5.7368 C   0  0  0  0  0
    1.1737    5.0334   -4.7669 C   0  0  0  0  0
    1.6179    4.5673   -3.5249 C   0  0  0  0  0
    1.5493    5.9914   -7.2633 Cl  0  0  0  0  0
    1.0000    0.0000    0.0000 Cl  0  0  0  0  0
    0.6372   -1.3200   -0.9672 H   0  0  0  0  0
    0.5119    1.4507   -0.6819 H   0  0  0  0  0
    0.6154   -0.1794    1.6213 H   0  0  0  0  0
    7.7025   -0.3215    1.0633 H   0  0  0  0  0
    7.6752    0.1434   -0.6842 H   0  0  0  0  0
    7.3312    1.8703    1.8042 H   0  0  0  0  0
    8.2678    2.2725    0.3599 H   0  0  0  0  0
    5.7849    3.2763    0.7442 H   0  0  0  0  0
    6.2646    2.7381   -0.8988 H   0  0  0  0  0
    2.0822   -2.5324    0.3197 H   0  0  0  0  0
    3.5793   -3.2085    0.8060 H   0  0  0  0  0
    2.8077   -2.5960   -2.0143 H   0  0  0  0  0
    4.6087   -6.7576   -2.2538 H   0  0  0  0  0
    4.4490   -7.8607   -4.4528 H   0  0  0  0  0
    1.8467   -4.7244   -5.8378 H   0  0  0  0  0
    1.9797   -3.6170   -3.6480 H   0  0  0  0  0
    5.6258   -3.2693    0.1276 H   0  0  0  0  0
    6.4670   -2.3738    1.3917 H   0  0  0  0  0
    6.9732   -2.2522   -0.3133 H   0  0  0  0  0
    3.6204    3.4188    0.5851 H   0  0  0  0  0
    2.0962    2.6149    0.6244 H   0  0  0  0  0
    1.9816    2.6207   -1.7314 H   0  0  0  0  0
    4.9802    4.8591   -4.0241 H   0  0  0  0  0
    4.1871    5.6630   -6.2272 H   0  0  0  0  0
    0.1069    5.1024   -4.9659 H   0  0  0  0  0
    0.8828    4.3008   -2.7692 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 49  1  0  0  0
 20 50  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 22 53  1  0  0  0
 23 24  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
M  CHG  2   5   1  34  -1
M  END

>  <Chemical Name>
CHEMBL3604302

>  <PubChem CID>
122185620

>  <Formula>
C26H26Cl3N3O2

>  <Molecular Weight>
518.863000

>  <IUPAC Name>
4-chloro-N-[[8-[[(4-chlorobenzoyl)amino]methyl]-5,7-dimethyl-2,3-dihydro-1H-indolizin-4-ium-6-yl]methyl]benzamide;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C2=[N+](CCC2)C(=C1CNC(=O)C3=CC=C(C=C3)Cl)C)CNC(=O)C4=CC=C(C=C4)Cl.[Cl-]

>  <Isomeric SMILES>
CC1=C(C2=[N+](CCC2)C(=C1CNC(=O)C3=CC=C(C=C3)Cl)C)CNC(=O)C4=CC=C(C=C4)Cl.[Cl-]

>  <InChI Std. ID>
InChI=1S/C26H25Cl2N3O2.ClH/c1-16-22(14-29-25(32)18-5-9-20(27)10-6-18)17(2)31-13-3-4-24(31)23(16)15-30-26(33)19-7-11-21(28)12-8-19;/h5-12H,3-4,13-15H2,1-2H3,(H-,29,30,32,33);1H

>  <InChI Key>
AQMCDAYVDQDHDT-UHFFFAOYSA-N

