
 CHEMBL306166

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.9433    0.5313   -0.2976 C   0  0  0  0  0
    2.3792    0.4076   -0.0944 N   0  0  0  0  0
    3.2169    1.5476   -0.3104 C   0  0  0  0  0
    2.8241    2.5245   -1.2433 C   0  0  0  0  0
    3.6450    3.6162   -1.5447 C   0  0  0  0  0
    4.8752    3.7602   -0.9153 C   0  0  0  0  0
    5.2720    2.8281    0.0392 C   0  0  0  0  0
    4.4394    1.7416    0.3640 C   0  0  0  0  0
    4.8819    0.8503    1.4791 C   0  0  0  0  0
    4.9088   -0.4402    1.4034 N   0  0  0  0  0
    4.4285   -1.0293    0.1598 C   0  0  0  0  0
    2.8802   -0.8836    0.1487 C   0  0  0  0  0
    2.1340   -1.8519    0.3349 O   0  0  0  0  0
    4.8166   -2.4138    0.2068 N   0  0  0  0  0
    5.1641   -3.0995   -0.9330 C   0  0  0  0  0
    5.2499   -2.5741   -2.0343 O   0  0  0  0  0
    5.5143   -4.5323   -0.7294 C   0  0  0  0  0
    6.3337   -4.8440    0.3727 C   0  0  0  0  0
    6.7675   -6.1516    0.5942 C   0  0  0  0  0
    6.3987   -7.1608   -0.2891 C   0  0  0  0  0
    5.5868   -6.8660   -1.3860 C   0  0  0  0  0
    5.1375   -5.5550   -1.6114 C   0  0  0  0  0
    3.8539   -5.2901   -3.2516 I   0  0  0  0  0
    5.3234    1.4748    2.7685 C   0  0  0  0  0
    6.3018    0.8303    3.5358 C   0  0  0  0  0
    6.7223    1.3838    4.7466 C   0  0  0  0  0
    6.1621    2.5775    5.1994 C   0  0  0  0  0
    5.1763    3.2162    4.4477 C   0  0  0  0  0
    4.7513    2.6648    3.2367 C   0  0  0  0  0
    0.5921    1.5122    0.0384 H   0  0  0  0  0
    0.3997   -0.2259    0.2761 H   0  0  0  0  0
    0.7180    0.3865   -1.3584 H   0  0  0  0  0
    1.8944    2.4302   -1.7989 H   0  0  0  0  0
    3.3290    4.3410   -2.2921 H   0  0  0  0  0
    5.5230    4.5972   -1.1648 H   0  0  0  0  0
    6.2348    2.9557    0.5309 H   0  0  0  0  0
    4.8663   -0.5730   -0.7348 H   0  0  0  0  0
    4.5431   -2.9095    1.0418 H   0  0  0  0  0
    6.6647   -4.0610    1.0526 H   0  0  0  0  0
    7.4041   -6.3769    1.4465 H   0  0  0  0  0
    6.7436   -8.1793   -0.1266 H   0  0  0  0  0
    5.3099   -7.6739   -2.0603 H   0  0  0  0  0
    6.7391   -0.1051    3.1935 H   0  0  0  0  0
    7.4822    0.8793    5.3381 H   0  0  0  0  0
    6.4871    3.0050    6.1449 H   0  0  0  0  0
    4.7309    4.1393    4.8103 H   0  0  0  0  0
    3.9630    3.1668    2.6824 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 12  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
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 11 14  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
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 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL306166

>  <PubChem CID>
14208314

>  <Formula>
C23H18IN3O2

>  <Molecular Weight>
495.320000

>  <IUPAC Name>
2-iodo-N-(1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)benzamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC=CC=C3I)C4=CC=CC=C4

>  <Isomeric SMILES>
CN1C2=CC=CC=C2C(=NC(C1=O)NC(=O)C3=CC=CC=C3I)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H18IN3O2/c1-27-19-14-8-6-12-17(19)20(15-9-3-2-4-10-15)25-21(23(27)29)26-22(28)16-11-5-7-13-18(16)24/h2-14,21H,1H3,(H,26,28)

>  <InChI Key>
AXVHDVOFVUKUNK-UHFFFAOYSA-N

