
 CHEMBL71355

 52 56  0  0  0  0  0  0  0  0999 V2000
    2.1373   -0.7945    0.0858 C   0  0  0  0  0
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   -0.5364   -1.6635   -0.4904 N   0  0  0  0  0
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    0.3019   -0.8591    1.7904 C   0  0  0  0  0
    0.1297   -0.3466    3.0666 C   0  0  0  0  0
    1.3344    0.2822    3.4539 C   0  0  0  0  0
    2.2175    0.1448    2.4086 C   0  0  0  0  0
    1.5826   -0.5396    1.4041 N   0  0  0  0  0
   -1.3415   -2.6409   -1.1221 C   0  0  0  0  0
   -2.0289   -3.4377   -0.4777 O   0  0  0  0  0
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   -1.6863   -2.9039   -5.4072 C   0  0  0  0  0
   -2.7589   -3.2143   -4.5733 C   0  0  0  0  0
   -2.6096   -3.1559   -3.1835 C   0  0  0  0  0
   -1.7682   -2.8629   -6.8118 N   0  0  0  0  0
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   -4.0421   -3.1641   -7.2116 O   0  0  0  0  0
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   -3.2484   -3.8024  -11.2551 C   0  0  0  0  0
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   -1.5375   -2.1115  -11.0889 C   0  0  0  0  0
   -1.7213   -2.0443   -9.7005 C   0  0  0  0  0
   -0.6910   -0.7307   -8.7886 Br  0  0  0  0  0
    2.1597   -1.8782   -0.0739 H   0  0  0  0  0
    3.1717   -0.4337    0.0710 H   0  0  0  0  0
    2.8440    1.2991   -1.5245 H   0  0  0  0  0
    1.4435    2.4781   -3.1768 H   0  0  0  0  0
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    1.5333    0.7845    4.3917 H   0  0  0  0  0
    3.2360    0.4936    2.2969 H   0  0  0  0  0
    0.6876   -2.3228   -3.0275 H   0  0  0  0  0
    0.4148   -2.3677   -5.4544 H   0  0  0  0  0
   -3.7281   -3.4993   -4.9704 H   0  0  0  0  0
   -3.4642   -3.3888   -2.5500 H   0  0  0  0  0
   -0.9013   -2.6525   -7.2916 H   0  0  0  0  0
   -4.1793   -4.3903   -9.4103 H   0  0  0  0  0
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   -2.1439   -3.0387  -12.9379 H   0  0  0  0  0
   -0.8101   -1.4710  -11.5840 H   0  0  0  0  0
  1 14  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL71355

>  <PubChem CID>
18917534

>  <Formula>
C26H20BrN3O2

>  <Molecular Weight>
486.369000

>  <IUPAC Name>
2-bromo-N-[4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Br

>  <Isomeric SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5Br

>  <InChI Std. ID>
InChI=1S/C26H20BrN3O2/c27-23-9-3-2-8-22(23)25(31)28-20-13-11-18(12-14-20)26(32)30-17-21-7-5-15-29(21)16-19-6-1-4-10-24(19)30/h1-15H,16-17H2,(H,28,31)

>  <InChI Key>
GDZIUPSVNFJQPJ-UHFFFAOYSA-N

