
 CHEMBL1253499

 75 78  0  0  0  0  0  0  0  0999 V2000
   10.2958    4.6133   -1.0293 C   0  0  0  0  0
    9.0630    3.7456   -0.7962 C   0  0  0  0  0
    8.4896    3.8940    0.5519 N   0  0  0  0  0
    9.3544    3.6474    1.7181 C   0  0  0  0  0
    9.6009    4.9060    2.5392 C   0  0  0  0  0
    8.9076    5.1297    3.7423 C   0  0  0  0  0
    9.1250    6.2653    4.4603 N   0  0  0  0  0
   10.0254    7.2013    4.0615 C   0  0  0  0  0
   10.7572    7.0107    2.8918 C   0  0  0  0  0
   10.5429    5.8647    2.1289 C   0  0  0  0  0
    7.1596    4.2345    0.7785 C   0  0  0  0  0
    6.8001    4.4506    1.9279 O   0  0  0  0  0
    6.0837    4.3508   -0.2747 C   0  0  0  0  0
    5.0158    5.2390   -0.0347 C   0  0  0  0  0
    3.9613    5.4267   -0.9643 C   0  0  0  0  0
    4.0184    4.6739   -2.1806 C   0  0  0  0  0
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    2.8441    4.7790   -3.4862 Cl  0  0  0  0  0
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    3.0732    7.8130   -1.2352 C   0  0  0  0  0
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    3.3616   10.1266   -0.5537 C   0  0  0  0  0
    3.5074   10.4912   -1.8997 C   0  0  0  0  0
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    3.6075    9.9838   -4.5928 Cl  0  0  0  0  0
    2.9582    8.2038    1.0113 N   0  0  0  0  0
    2.8010    6.8747    0.8481 C   0  0  0  0  0
    2.5840    6.1129    1.7819 O   0  0  0  0  0
    2.8020    8.9048    2.2808 C   0  0  0  0  0
    3.8440    8.5090    3.3008 C   0  0  0  0  0
    5.1910    8.8883    3.1432 C   0  0  0  0  0
    6.1284    8.5344    4.1395 C   0  0  0  0  0
    5.7386    7.8081    5.2718 C   0  0  0  0  0
    4.3869    7.4404    5.4172 C   0  0  0  0  0
    3.4538    7.7929    4.4431 C   0  0  0  0  0
    6.6887    7.5080    6.1999 O   0  0  0  0  0
    6.5992    6.5880    7.2295 C   0  0  0  0  0
    5.5481    9.6105    2.0458 O   0  0  0  0  0
    6.8092   10.1133    1.7983 C   0  0  0  0  0
    1.3977    5.9143   -0.9106 C   0  0  0  0  0
    2.1122   -3.8329    0.4431 Cl  0  0  0  0  0
   10.6252    4.5106   -2.0858 H   0  0  0  0  0
   11.1433    4.2841   -0.3994 H   0  0  0  0  0
   10.0498    5.6817   -0.8459 H   0  0  0  0  0
    9.3329    2.6832   -0.9785 H   0  0  0  0  0
    8.3914    4.1107   -1.5824 H   0  0  0  0  0
   10.3377    3.2148    1.4343 H   0  0  0  0  0
    8.8687    2.8667    2.3441 H   0  0  0  0  0
    8.1782    4.4143    4.0973 H   0  0  0  0  0
   10.1793    8.0919    4.6556 H   0  0  0  0  0
   11.4900    7.7436    2.5783 H   0  0  0  0  0
   11.1279    5.7284    1.2384 H   0  0  0  0  0
    5.0324    5.8089    0.8825 H   0  0  0  0  0
    5.0622    3.1525   -3.2857 H   0  0  0  0  0
    6.7890    2.8092   -1.6400 H   0  0  0  0  0
    3.4196   10.8820    0.2159 H   0  0  0  0  0
    3.6767   11.5285   -2.1584 H   0  0  0  0  0
    3.1485    7.4268   -3.3609 H   0  0  0  0  0
    1.7838    8.6691    2.6611 H   0  0  0  0  0
    2.8352   10.0048    2.1568 H   0  0  0  0  0
    7.1668    8.8230    4.0465 H   0  0  0  0  0
    4.0348    6.9003    6.2823 H   0  0  0  0  0
    2.4179    7.5072    4.5810 H   0  0  0  0  0
    6.6084    7.1196    8.2025 H   0  0  0  0  0
    7.4834    5.9208    7.1825 H   0  0  0  0  0
    5.7068    5.9364    7.1695 H   0  0  0  0  0
    6.7954   10.6701    0.8403 H   0  0  0  0  0
    7.5465    9.2863    1.7189 H   0  0  0  0  0
    7.1076   10.8155    2.6076 H   0  0  0  0  0
    0.6406    6.6382   -0.5356 H   0  0  0  0  0
    1.2314    4.9427   -0.3974 H   0  0  0  0  0
    1.1625    5.8109   -1.9785 H   0  0  0  0  0
    1.5854   -2.9678    1.3739 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
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  2  3  1  0  0  0
  2 47  1  0  0  0
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  3 11  1  0  0  0
  3  4  1  0  0  0
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  4 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1253499

>  <PubChem CID>
11549135

>  <Formula>
C33H32Cl3N3O4

>  <Molecular Weight>
640.986000

>  <IUPAC Name>
4-chloro-3-[(3R)-5-chloro-1-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2-oxoindol-3-yl]-N-ethyl-N-(pyridin-3-ylmethyl)benzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN(CC1=CN=CC=C1)C(=O)C2=CC(=C(C=C2)Cl)C3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C.Cl

>  <Isomeric SMILES>
CCN(CC1=CN=CC=C1)C(=O)C2=CC(=C(C=C2)Cl)[C@]3(C4=C(C=CC(=C4)Cl)N(C3=O)CC5=C(C=C(C=C5)OC)OC)C.Cl

>  <InChI Std. ID>
InChI=1S/C33H31Cl2N3O4.ClH/c1-5-37(19-21-7-6-14-36-18-21)31(39)22-9-12-28(35)26(15-22)33(2)27-16-24(34)10-13-29(27)38(32(33)40)20-23-8-11-25(41-3)17-30(23)42-4;/h6-18H,5,19-20H2,1-4H3;1H/t33-;/m0./s1

>  <InChI Key>
YDPSKBZTMQDVAD-WAQYZQTGSA-N

