
 CHEMBL286907

 92 96  0  0  0  0  0  0  0  0999 V2000
   11.4519    5.0642    4.3846 C   0  0  0  0  0
   10.3827    4.2805    3.6823 C   0  0  0  0  0
    9.2580    4.9219    3.1447 C   0  0  0  0  0
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    9.4885    2.1518    2.9454 C   0  0  0  0  0
   10.4988    2.8915    3.5601 C   0  0  0  0  0
    7.0928    4.7987    1.9881 N   0  0  0  0  0
    7.1005    6.0323    1.3664 C   0  0  0  0  0
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    5.8355    6.3929    0.9742 N   0  0  0  0  0
    5.6449    7.4775    0.0500 C   0  0  0  0  0
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    3.9569    8.2115   -1.6493 N   0  0  0  0  0
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    5.9460    9.7804   -0.0784 C   0  0  0  0  0
    5.7940    8.7665    0.7177 N   0  0  0  0  0
    6.0815   11.1398    0.5267 C   0  0  0  0  0
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    2.5963    8.2095   -2.2055 C   0  0  0  0  0
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    1.8625    9.7509   -0.4175 N   0  0  0  0  0
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    0.3656   10.4241    1.4481 C   0  0  0  0  0
    1.2940    9.9792    2.5799 C   0  0  0  0  0
    0.5232    9.7390    3.8650 C   0  0  0  0  0
   -0.4741   10.3841    4.1788 O   0  0  0  0  0
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    1.4161    8.0065    7.0036 C   0  0  0  0  0
    0.6308    7.5420    8.5857 S   0  0  0  0  0
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    1.9037   12.4388    8.8579 S   0  0  0  0  0
    1.9242   11.6226   10.3828 C   0  0  0  0  0
    1.2249   10.5004   10.4005 N   0  0  0  0  0
    2.6069   12.2061   11.4005 N   0  0  0  0  0
    2.9587   11.4764   12.4025 C   0  0  0  0  0
    2.8018   10.1472   12.6217 N   0  0  0  0  0
    3.6193   12.0291   13.4498 N   0  0  0  0  0
   12.4012    4.9776    3.8474 H   0  0  0  0  0
   11.5799    4.6906    5.4060 H   0  0  0  0  0
   11.1945    6.1266    4.4510 H   0  0  0  0  0
    9.1667    6.0025    3.2341 H   0  0  0  0  0
    7.5812    2.1996    1.9692 H   0  0  0  0  0
    9.5887    1.0739    2.8502 H   0  0  0  0  0
   11.3763    2.3795    3.9483 H   0  0  0  0  0
    6.3545    4.1862    1.6716 H   0  0  0  0  0
    5.0454    6.1158    1.5334 H   0  0  0  0  0
    6.3647    7.3127   -0.7604 H   0  0  0  0  0
    4.3867    8.4084   -4.3126 H   0  0  0  0  0
    6.2399    9.5119   -5.4335 H   0  0  0  0  0
    8.0006   10.6734   -4.1326 H   0  0  0  0  0
    7.8520   10.7748   -1.6731 H   0  0  0  0  0
    4.9371   12.1723   -1.0061 H   0  0  0  0  0
    5.1915   14.3923    0.0323 H   0  0  0  0  0
    6.4477   14.6436    2.1561 H   0  0  0  0  0
    7.4581   12.6566    3.2468 H   0  0  0  0  0
    7.2224   10.4155    2.2153 H   0  0  0  0  0
    2.0735    7.2935   -1.9058 H   0  0  0  0  0
    2.6169    8.2129   -3.2978 H   0  0  0  0  0
    2.5703    9.2833    0.1365 H   0  0  0  0  0
    0.3982   11.2422   -0.5391 H   0  0  0  0  0
    1.8345   11.6348    0.4097 H   0  0  0  0  0
   -0.3376    9.6131    1.2178 H   0  0  0  0  0
   -0.2386   11.2758    1.7811 H   0  0  0  0  0
    2.0441   10.7510    2.7847 H   0  0  0  0  0
    1.8212    9.0620    2.2932 H   0  0  0  0  0
    1.8124    8.1927    4.2931 H   0  0  0  0  0
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   -0.2864    9.1080    6.2090 H   0  0  0  0  0
    2.1153    8.8315    7.1704 H   0  0  0  0  0
    2.0285    7.1530    6.6891 H   0  0  0  0  0
   -0.7822    8.8890    9.9607 H   0  0  0  0  0
   -1.0539    9.2618    8.2734 H   0  0  0  0  0
    0.5201   11.2904    7.1982 H   0  0  0  0  0
    2.1481    9.7383   11.9492 H   0  0  0  0  0
    2.5011    9.9455   13.5672 H   0  0  0  0  0
    3.9132   12.9757   13.2311 H   0  0  0  0  0
    4.4022   11.4618   13.7512 H   0  0  0  0  0
  1  2  1  0  0  0
  1 53  1  0  0  0
  1 54  1  0  0  0
  1 55  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL286907

>  <PubChem CID>
44280713

>  <Formula>
C36H40N10O4S2

>  <Molecular Weight>
740.902000

>  <IUPAC Name>
N-[2-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]ethyl]-4-[[2-[3-[(3-methylphenyl)carbamoylamino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]acetyl]amino]butanamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCCCC(=O)NCCSCC5=CSC(=N5)N=C(N)N

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)NC2C(=O)N(C3=CC=CC=C3C(=N2)C4=CC=CC=C4)CC(=O)NCCCC(=O)NCCSCC5=CSC(=N5)N=C(N)N

>  <InChI Std. ID>
InChI=1S/C36H40N10O4S2/c1-23-9-7-12-25(19-23)41-35(50)44-32-33(49)46(28-14-6-5-13-27(28)31(43-32)24-10-3-2-4-11-24)20-30(48)39-16-8-15-29(47)40-17-18-51-21-26-22-52-36(42-26)45-34(37)38/h2-7,9-14,19,22,32H,8,15-18,20-21H2,1H3,(H,39,48)(H,40,47)(H2,41,44,50)(H4,37,38,42,45)

>  <InChI Key>
UEJRCQPXIWAFRB-UHFFFAOYSA-N

