
 CHEMBL3604306

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    3.0940   -0.0152   -0.2957 C   0  0  0  0  0
    3.7953    1.2234   -0.1070 C   0  0  0  0  0
    5.1686    1.1386   -0.2360 C   0  0  0  0  0
    5.7870   -0.0189   -0.5569 N   0  0  0  0  0
    7.2466    0.1545   -0.6016 C   0  0  0  0  0
    7.4554    1.4910    0.0861 C   0  0  0  0  0
    6.1619    2.2494   -0.1504 C   0  0  0  0  0
    5.1466   -1.1879   -0.8131 C   0  0  0  0  0
    3.7475   -1.2462   -0.6571 C   0  0  0  0  0
    3.0135   -2.5331   -0.9359 C   0  0  0  0  0
    2.7265   -2.6614   -2.3537 N   0  0  0  0  0
    2.7596   -3.8938   -2.9719 C   0  0  0  0  0
    3.1792   -4.8996   -2.3996 O   0  0  0  0  0
    2.3357   -3.9945   -4.4060 C   0  0  0  0  0
    1.7734   -2.9410   -5.1355 C   0  0  0  0  0
    1.4563   -3.1105   -6.4928 C   0  0  0  0  0
    1.6940   -4.3321   -7.1329 C   0  0  0  0  0
    2.2408   -5.3920   -6.4077 C   0  0  0  0  0
    2.5550   -5.2232   -5.0560 C   0  0  0  0  0
    1.3909   -4.4976   -8.5265 C   0  0  0  0  0
    1.1574   -4.6312   -9.6561 N   0  0  0  0  0
    5.9828   -2.3694   -1.2210 C   0  0  0  0  0
    3.1429    2.5381    0.2290 C   0  0  0  0  0
    3.0413    2.7335    1.6620 N   0  0  0  0  0
    3.7177    3.7345    2.3206 C   0  0  0  0  0
    4.5466    4.4507    1.7669 O   0  0  0  0  0
    3.4203    3.9561    3.7674 C   0  0  0  0  0
    3.8838    5.1501    4.3474 C   0  0  0  0  0
    3.6338    5.4381    5.6917 C   0  0  0  0  0
    2.9188    4.5316    6.4778 C   0  0  0  0  0
    2.4717    3.3314    5.9130 C   0  0  0  0  0
    2.7236    3.0403    4.5638 C   0  0  0  0  0
    2.6463    4.8348    7.8496 C   0  0  0  0  0
    2.4289    5.0896    8.9658 N   0  0  0  0  0
    1.0000    0.0000    0.0000 Cl  0  0  0  0  0
    0.4021   -1.5308   -0.3229 H   0  0  0  0  0
    0.4741    1.1429   -1.1084 H   0  0  0  0  0
    0.8330    0.4767    1.5987 H   0  0  0  0  0
    7.7384   -0.6595   -0.0626 H   0  0  0  0  0
    7.5429    0.1799   -1.6547 H   0  0  0  0  0
    7.5908    1.3273    1.1632 H   0  0  0  0  0
    8.3382    2.0255   -0.2771 H   0  0  0  0  0
    5.9858    2.9371    0.6728 H   0  0  0  0  0
    6.1883    2.7989   -1.0968 H   0  0  0  0  0
    2.0819   -2.6452   -0.3851 H   0  0  0  0  0
    3.6086   -3.3827   -0.5842 H   0  0  0  0  0
    2.1867   -1.8983   -2.7390 H   0  0  0  0  0
    1.5665   -1.9769   -4.6820 H   0  0  0  0  0
    1.0215   -2.2796   -7.0466 H   0  0  0  0  0
    2.4303   -6.3534   -6.8837 H   0  0  0  0  0
    2.9851   -6.0617   -4.5077 H   0  0  0  0  0
    5.4149   -3.1596   -1.7133 H   0  0  0  0  0
    6.4767   -2.7928   -0.3413 H   0  0  0  0  0
    6.7456   -2.0642   -1.9445 H   0  0  0  0  0
    2.1412    2.6367   -0.1960 H   0  0  0  0  0
    3.7073    3.3604   -0.2254 H   0  0  0  0  0
    2.2855    2.2157    2.0918 H   0  0  0  0  0
    4.4380    5.8704    3.7470 H   0  0  0  0  0
    3.9949    6.3749    6.1133 H   0  0  0  0  0
    1.9209    2.6117    6.5176 H   0  0  0  0  0
    2.3729    2.0913    4.1669 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 24  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 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 23  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  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 49  1  0  0  0
 17 18  2  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 51  1  0  0  0
 20 52  1  0  0  0
 21 22  3  0  0  0
 23 53  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
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 34 35  3  0  0  0
M  CHG  2   5   1  36  -1
M  END

>  <Chemical Name>
CHEMBL3604306

>  <PubChem CID>
122185628

>  <Formula>
C28H26ClN5O2

>  <Molecular Weight>
499.999000

>  <IUPAC Name>
4-cyano-N-[[8-[[(4-cyanobenzoyl)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>
5

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

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

>  <InChI Std. ID>
InChI=1S/C28H25N5O2.ClH/c1-18-24(16-31-27(34)22-9-5-20(14-29)6-10-22)19(2)33-13-3-4-26(33)25(18)17-32-28(35)23-11-7-21(15-30)8-12-23;/h5-12H,3-4,13,16-17H2,1-2H3,(H-,31,32,34,35);1H

>  <InChI Key>
BAABATGYVBICBT-UHFFFAOYSA-N

