
 CHEMBL213444

 61 66  0  0  0  0  0  0  0  0999 V2000
    3.8866    2.8475   -0.2060 C   0  0  0  0  0
    5.0561    2.0944    0.2418 N   0  0  0  0  0
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    6.0483    0.3280  -13.8287 C   0  0  0  0  0
    6.8411    1.4330  -14.1174 C   0  0  0  0  0
    7.3427    2.2226  -13.0779 C   0  0  0  0  0
    7.0729    1.9349  -11.7467 C   0  0  0  0  0
    7.5629    2.7341  -10.7797 N   0  0  0  0  0
    7.2726    2.4300   -9.4907 C   0  0  0  0  0
    4.0821    3.9238   -0.1406 H   0  0  0  0  0
    3.0320    2.6479    0.4500 H   0  0  0  0  0
    3.5872    2.6175   -1.2331 H   0  0  0  0  0
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    5.5973    0.1571    0.8068 H   0  0  0  0  0
    4.7375   -1.1023   -1.0408 H   0  0  0  0  0
    3.9117    0.2952   -1.7504 H   0  0  0  0  0
    7.1711    2.0600   -2.4928 H   0  0  0  0  0
    5.4306    2.2508   -2.6136 H   0  0  0  0  0
    7.1222    1.9976   -0.0580 H   0  0  0  0  0
    6.3975    3.4775   -0.6428 H   0  0  0  0  0
    6.2572   -2.6911   -7.8015 H   0  0  0  0  0
    5.5096   -4.9530   -7.3111 H   0  0  0  0  0
    4.9159   -3.8910   -3.1946 H   0  0  0  0  0
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    7.0676    1.6892  -15.1495 H   0  0  0  0  0
    7.9567    3.0889  -13.3134 H   0  0  0  0  0
    7.6784    3.1147   -8.7505 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 42  1  0  0  0
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  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7 46  1  0  0  0
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  8 23  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
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 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL213444

>  <PubChem CID>
44415559

>  <Formula>
C28H25ClN6O

>  <Molecular Weight>
496.999000

>  <IUPAC Name>
N-[3-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzodiazepin-11-yl]quinoline-3-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)NC(=O)C5=CC6=CC=CC=C6N=C5

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)Cl)N(C4=CC=CC=C42)NC(=O)C5=CC6=CC=CC=C6N=C5

>  <InChI Std. ID>
InChI=1S/C28H25ClN6O/c1-33-12-14-34(15-13-33)27-22-7-3-5-9-25(22)35(26-11-10-21(29)17-24(26)31-27)32-28(36)20-16-19-6-2-4-8-23(19)30-18-20/h2-11,16-18H,12-15H2,1H3,(H,32,36)

>  <InChI Key>
AIHMNABLEMTJJF-UHFFFAOYSA-N

