
 CHEMBL1269264

 76 82  0  0  0  0  0  0  0  0999 V2000
    2.9976    2.2456    3.1268 C   0  0  0  0  0
    4.0392    1.2144    2.6965 C   0  0  0  0  0
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    9.9516    1.7188   -1.6632 C   0  0  0  0  0
    2.9902    3.1150    2.4619 H   0  0  0  0  0
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    3.5667   -0.7097   -0.0470 H   0  0  0  0  0
    2.5597    0.8013   -1.7661 H   0  0  0  0  0
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    4.5344    3.6399    0.0415 H   0  0  0  0  0
    5.0164    2.9392   -2.0443 H   0  0  0  0  0
    5.2844    3.7979   -4.2752 H   0  0  0  0  0
    7.2629    5.1664   -4.8811 H   0  0  0  0  0
    8.9450    5.6848   -3.1907 H   0  0  0  0  0
    7.1119    7.3251   -1.1769 H   0  0  0  0  0
    6.6944    9.4746   -2.2843 H   0  0  0  0  0
    8.5788   10.9833   -2.8557 H   0  0  0  0  0
   10.9057   10.3155   -2.3057 H   0  0  0  0  0
   11.3533    8.1393   -1.2350 H   0  0  0  0  0
    9.6256    2.5282    1.5089 H   0  0  0  0  0
    8.1998    0.0186    0.5978 H   0  0  0  0  0
    8.7240   -1.2396   -1.4886 H   0  0  0  0  0
    9.9681   -0.8559   -3.9494 H   0  0  0  0  0
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  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1269264

>  <PubChem CID>
52946667

>  <Formula>
C36H32N6O2

>  <Molecular Weight>
580.692000

>  <IUPAC Name>
N-benzyl-2-[(4R)-4-(1H-indol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N(CC1=CC=CC=C1)C(=O)CN2C3=CC=CC=C3N4C(=NN=C4C5=CC=CC=C5)C(C2=O)C6=CNC7=CC=CC=C76

>  <Isomeric SMILES>
CC(C)N(CC1=CC=CC=C1)C(=O)CN2C3=CC=CC=C3N4C(=NN=C4C5=CC=CC=C5)[C@H](C2=O)C6=CNC7=CC=CC=C76

>  <InChI Std. ID>
InChI=1S/C36H32N6O2/c1-24(2)40(22-25-13-5-3-6-14-25)32(43)23-41-30-19-11-12-20-31(30)42-34(26-15-7-4-8-16-26)38-39-35(42)33(36(41)44)28-21-37-29-18-10-9-17-27(28)29/h3-21,24,33,37H,22-23H2,1-2H3/t33-/m1/s1

>  <InChI Key>
CFRYWCUTRXGKBW-MGBGTMOVSA-N

