
 CHEMBL2206602

 89 92  0  0  0  0  0  0  0  0999 V2000
    0.3072    7.7858    4.5599 C   0  0  0  0  0
    0.7087    9.2333    4.8203 C   0  0  0  0  0
    1.2071    9.4220    6.2459 C   0  0  0  0  0
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    0.9975   11.6404    3.4846 O   0  0  0  0  0
    2.6502   10.6476    2.0746 C   0  0  0  0  0
    3.3404    9.4818    1.7137 C   0  0  0  0  0
    4.2359    9.4962    0.6453 C   0  0  0  0  0
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    2.8225   11.8067    1.3023 C   0  0  0  0  0
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   10.9102    7.4421    6.5877 Cl  0  0  0  0  0
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   10.3415   14.2206    2.6139 C   0  0  0  0  0
    9.1429   14.2970    3.3440 C   0  0  0  0  0
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    8.8958   16.6253    2.7570 C   0  0  0  0  0
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    8.0071   18.0934    2.8360 Cl  0  0  0  0  0
    0.0142    7.6596    3.5156 H   0  0  0  0  0
   -0.5232    7.4792    5.2019 H   0  0  0  0  0
    1.1539    7.1088    4.7297 H   0  0  0  0  0
   -0.1580    9.8766    4.6382 H   0  0  0  0  0
    2.0719    8.7841    6.4515 H   0  0  0  0  0
    0.4204    9.1856    6.9692 H   0  0  0  0  0
    1.5289   10.4552    6.4082 H   0  0  0  0  0
    3.1907    8.5500    2.2589 H   0  0  0  0  0
    4.7532    8.5706    0.3862 H   0  0  0  0  0
    3.8181   12.7258   -0.3602 H   0  0  0  0  0
    2.2758   12.7132    1.5551 H   0  0  0  0  0
    5.3583   11.5392   -1.7273 H   0  0  0  0  0
    6.7368   10.4025   -3.0707 H   0  0  0  0  0
    8.3430    8.3880   -1.7571 H   0  0  0  0  0
    9.2768    8.1158   -4.1757 H   0  0  0  0  0
    8.1120    9.3206   -4.6693 H   0  0  0  0  0
    8.6846    5.8596   -4.2516 H   0  0  0  0  0
    6.9802    4.0878   -4.4225 H   0  0  0  0  0
    3.8617    7.0125   -4.0054 H   0  0  0  0  0
    5.5217    8.7910   -3.8798 H   0  0  0  0  0
    3.5272    4.7790   -4.2252 H   0  0  0  0  0
    8.8267   11.4239   -1.3598 H   0  0  0  0  0
   11.0664   12.3898   -2.0834 H   0  0  0  0  0
   11.8175   11.0724   -1.2125 H   0  0  0  0  0
   10.2184   13.4053   -0.0273 H   0  0  0  0  0
   11.9683   13.1129    0.1155 H   0  0  0  0  0
    8.6587   12.2922    1.2139 H   0  0  0  0  0
    9.1014   11.2779    2.6212 H   0  0  0  0  0
    9.1500   10.5859    0.9777 H   0  0  0  0  0
   12.7265   11.0577    1.4617 H   0  0  0  0  0
   11.5070   10.0416    0.6891 H   0  0  0  0  0
   13.0595   10.8998    3.9730 H   0  0  0  0  0
   12.6937    9.5862    6.0182 H   0  0  0  0  0
    9.6969    7.2412    4.0172 H   0  0  0  0  0
   10.0313    8.5353    1.9612 H   0  0  0  0  0
   12.1924   13.1389    2.4665 H   0  0  0  0  0
   10.9789   12.4049    3.5132 H   0  0  0  0  0
    8.7615   13.4355    3.8896 H   0  0  0  0  0
    7.4992   15.5380    3.9863 H   0  0  0  0  0
   10.4683   17.4689    1.5501 H   0  0  0  0  0
   11.7589   15.3799    1.4335 H   0  0  0  0  0
  1  2  1  0  0  0
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M  CHG  1  31   1
M  END

>  <Chemical Name>
CHEMBL2206602

>  <PubChem CID>
71457771

>  <Formula>
C37H41Cl2N4O5+

>  <Molecular Weight>
692.658000

>  <IUPAC Name>
bis[(4-chlorophenyl)methyl]-[2-[[(2S)-3-(4-hydroxyphenyl)-2-[(4-propan-2-yloxycarbonylphenyl)carbamoylamino]propanoyl]amino]ethyl]-methylazanium

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)NC(CC2=CC=C(C=C2)O)C(=O)NCC[N+](C)(CC3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC(C)OC(=O)C1=CC=C(C=C1)NC(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NCC[N+](C)(CC3=CC=C(C=C3)Cl)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C37H40Cl2N4O5/c1-25(2)48-36(46)29-10-16-32(17-11-29)41-37(47)42-34(22-26-8-18-33(44)19-9-26)35(45)40-20-21-43(3,23-27-4-12-30(38)13-5-27)24-28-6-14-31(39)15-7-28/h4-19,25,34H,20-24H2,1-3H3,(H3-,40,41,42,44,45,46,47)/p+1/t34-/m0/s1

>  <InChI Key>
AWAIMVZXXQUWMW-UMSFTDKQSA-O

