
 CHEMBL236035

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.5857   -0.1846   -0.8535 C   0  0  0  0  0
    2.2626    1.0758   -0.1071 C   0  0  0  0  0
    1.0600    1.4111    0.2399 N   0  0  0  0  0
   -0.0734    0.6332   -0.0540 C   0  0  0  0  0
   -0.1680   -0.7715    0.0247 C   0  0  0  0  0
   -1.4212   -1.3957   -0.0958 C   0  0  0  0  0
   -2.5710   -0.6467   -0.3544 C   0  0  0  0  0
   -2.4828    0.7370   -0.4605 C   0  0  0  0  0
   -1.2462    1.3651   -0.2970 C   0  0  0  0  0
   -3.8291   -1.3044   -0.5293 C   0  0  0  0  0
   -4.8774   -1.8658   -0.6982 C   0  0  0  0  0
   -6.1178   -2.5419   -0.9201 C   0  0  0  0  0
   -6.1765   -3.9360   -0.8500 C   0  0  0  0  0
   -7.3849   -4.5972   -1.0776 C   0  0  0  0  0
   -8.5348   -3.8660   -1.3752 C   0  0  0  0  0
   -8.4785   -2.4740   -1.4448 C   0  0  0  0  0
   -7.2706   -1.8114   -1.2173 C   0  0  0  0  0
    0.9236   -1.6320    0.2374 N   0  0  0  0  0
    2.2332   -1.4133   -0.0699 C   0  0  0  0  0
    3.0748   -2.2721    0.1971 O   0  0  0  0  0
    3.3802    1.9950    0.2581 C   0  0  0  0  0
    3.3133    2.6811    1.4775 C   0  0  0  0  0
    4.3404    3.5532    1.8375 C   0  0  0  0  0
    5.4287    3.7540    0.9882 C   0  0  0  0  0
    5.4871    3.0832   -0.2339 C   0  0  0  0  0
    4.4632    2.2077   -0.6028 C   0  0  0  0  0
    4.2488    4.5639    3.6517 I   0  0  0  0  0
    3.6523   -0.2522   -1.0854 H   0  0  0  0  0
    2.0525   -0.1934   -1.8108 H   0  0  0  0  0
   -1.5026   -2.4782   -0.0241 H   0  0  0  0  0
   -3.3687    1.3378   -0.6519 H   0  0  0  0  0
   -1.1917    2.4514   -0.3362 H   0  0  0  0  0
   -5.2845   -4.5137   -0.6207 H   0  0  0  0  0
   -7.4288   -5.6819   -1.0240 H   0  0  0  0  0
   -9.4752   -4.3814   -1.5536 H   0  0  0  0  0
   -9.3747   -1.9046   -1.6772 H   0  0  0  0  0
   -7.2352   -0.7263   -1.2756 H   0  0  0  0  0
    0.7414   -2.5742    0.5610 H   0  0  0  0  0
    2.4618    2.5266    2.1368 H   0  0  0  0  0
    6.2329    4.4333    1.2607 H   0  0  0  0  0
    6.3285    3.2488   -0.9030 H   0  0  0  0  0
    4.5192    1.7220   -1.5730 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  2  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 31  1  0  0  0
  9 32  1  0  0  0
 10 11  3  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 16 17  2  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 25 26  2  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL236035

>  <PubChem CID>
22224695

>  <Formula>
C23H15IN2O

>  <Molecular Weight>
462.290000

>  <IUPAC Name>
4-(3-iodophenyl)-8-(2-phenylethynyl)-1,3-dihydro-1,5-benzodiazepin-2-one

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1C(=NC2=C(C=C(C=C2)C#CC3=CC=CC=C3)NC1=O)C4=CC(=CC=C4)I

>  <Isomeric SMILES>
C1C(=NC2=C(C=C(C=C2)C#CC3=CC=CC=C3)NC1=O)C4=CC(=CC=C4)I

>  <InChI Std. ID>
InChI=1S/C23H15IN2O/c24-19-8-4-7-18(14-19)21-15-23(27)26-22-13-17(11-12-20(22)25-21)10-9-16-5-2-1-3-6-16/h1-8,11-14H,15H2,(H,26,27)

>  <InChI Key>
AIYLGSKMEDZTFH-UHFFFAOYSA-N

