
 CHEMBL159823

 62 67  0  0  0  0  0  0  0  0999 V2000
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   -2.3837   -5.0660   -1.1095 C   0  0  0  0  0
   -3.5357   -5.7951   -1.4357 C   0  0  0  0  0
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   -0.2764   -4.0230   -1.7982 N   0  0  0  0  0
    0.6610   -4.3684   -0.7129 C   0  0  0  0  0
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    0.2295   -3.0719   -2.7167 C   0  0  0  0  0
    1.3920   -2.6584   -2.6253 O   0  0  0  0  0
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    0.0337   -1.8235   -4.8621 C   0  0  0  0  0
   -2.8866   -0.5116   -6.8324 N   0  0  0  0  0
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   -3.5440    0.4175   -8.9629 C   0  0  0  0  0
   -4.1315   -0.7699   -9.4693 C   0  0  0  0  0
   -5.1017   -0.7303  -10.4617 C   0  0  0  0  0
   -5.4708    0.4901  -10.9946 C   0  0  0  0  0
   -4.8882    1.6655  -10.5068 C   0  0  0  0  0
   -3.9385    1.6861   -9.4476 C   0  0  0  0  0
   -3.5145    3.0295   -8.9414 C   0  0  0  0  0
   -4.4417    4.1004   -8.9162 C   0  0  0  0  0
   -4.0903    5.3999   -8.5298 C   0  0  0  0  0
   -2.7972    5.6643   -8.1040 C   0  0  0  0  0
   -1.8646    4.6362   -8.0915 C   0  0  0  0  0
   -2.2144    3.3434   -8.5175 C   0  0  0  0  0
   -1.9632   -3.4487    0.2773 H   0  0  0  0  0
   -3.0994   -4.6573    0.8975 H   0  0  0  0  0
   -4.3251   -5.9373   -0.7014 H   0  0  0  0  0
   -4.5739   -6.9250   -2.9479 H   0  0  0  0  0
   -2.7618   -6.6783   -4.6251 H   0  0  0  0  0
   -0.7345   -5.3885   -4.0860 H   0  0  0  0  0
    1.0043   -3.4277   -0.2637 H   0  0  0  0  0
    1.5380   -4.8319   -1.1823 H   0  0  0  0  0
    1.9253   -6.4487    0.9977 H   0  0  0  0  0
    0.2351   -7.4982    2.8351 H   0  0  0  0  0
   -2.1541   -6.2670    2.4545 H   0  0  0  0  0
   -2.5813   -2.7705   -2.9085 H   0  0  0  0  0
   -3.8217   -1.7405   -4.7153 H   0  0  0  0  0
   -0.1198   -0.6959   -6.6734 H   0  0  0  0  0
    1.1214   -1.8269   -4.9165 H   0  0  0  0  0
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   -3.8005   -1.7414   -9.1015 H   0  0  0  0  0
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   -6.2027    0.5390  -11.7937 H   0  0  0  0  0
   -5.1947    2.5947  -10.9854 H   0  0  0  0  0
   -5.4748    3.9432   -9.2205 H   0  0  0  0  0
   -4.8286    6.1955   -8.5641 H   0  0  0  0  0
   -2.5130    6.6688   -7.8025 H   0  0  0  0  0
   -0.8473    4.8316   -7.7630 H   0  0  0  0  0
   -1.4198    2.6062   -8.5351 H   0  0  0  0  0
  1 14  1  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  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 44  1  0  0  0
  9 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL159823

>  <PubChem CID>
9935001

>  <Formula>
C32H25N3O2

>  <Molecular Weight>
483.571000

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

>  <XlogP>
5.3

>  <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=C5C6=CC=CC=C6

>  <Isomeric SMILES>
C1C2=CC=CC=C2N(CC3=CC=CN31)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C32H25N3O2/c36-31(29-14-6-5-13-28(29)23-9-2-1-3-10-23)33-26-18-16-24(17-19-26)32(37)35-22-27-12-8-20-34(27)21-25-11-4-7-15-30(25)35/h1-20H,21-22H2,(H,33,36)

>  <InChI Key>
CEOHTHFVBVOUHF-UHFFFAOYSA-N

