
 CHEMBL1907839

 47 50  0  0  0  0  0  0  0  0999 V2000
    0.8838    0.6460   -0.1158 C   0  0  0  0  0
    2.3161    0.4222    0.0290 N   0  0  0  0  0
    3.2193    1.5041   -0.2328 C   0  0  0  0  0
    2.8306    2.5318   -1.1133 C   0  0  0  0  0
    3.6953    3.5809   -1.4437 C   0  0  0  0  0
    4.9730    3.6291   -0.9034 C   0  0  0  0  0
    5.3736    2.6448   -0.0059 C   0  0  0  0  0
    4.4948    1.6064    0.3579 C   0  0  0  0  0
    4.9546    0.6822    1.4361 C   0  0  0  0  0
    4.8873   -0.6050    1.3606 N   0  0  0  0  0
    4.2594   -1.1713    0.1765 C   0  0  0  0  0
    2.7305   -0.8980    0.2884 C   0  0  0  0  0
    1.9241   -1.7917    0.5739 O   0  0  0  0  0
    4.5613   -2.5723    0.2521 N   0  0  0  0  0
    4.4476   -3.3998   -0.8353 C   0  0  0  0  0
    4.1160   -3.0169   -1.9492 O   0  0  0  0  0
    4.7532   -4.8272   -0.5590 C   0  0  0  0  0
    4.0982   -5.4337    0.5283 C   0  0  0  0  0
    4.3558   -6.7650    0.8583 C   0  0  0  0  0
    5.2575   -7.5051    0.0987 C   0  0  0  0  0
    5.9032   -6.9163   -0.9905 C   0  0  0  0  0
    5.6577   -5.5761   -1.3246 C   0  0  0  0  0
    6.7670   -4.7982   -2.9272 I   0  0  0  0  0
    5.5358    1.2633    2.6913 C   0  0  0  0  0
    5.1032    2.4963    3.1962 C   0  0  0  0  0
    5.6624    3.0067    4.3698 C   0  0  0  0  0
    6.6406    2.2833    5.0511 C   0  0  0  0  0
    7.0584    1.0450    4.5660 C   0  0  0  0  0
    6.5054    0.5333    3.3909 C   0  0  0  0  0
    0.6115    1.6303    0.2791 H   0  0  0  0  0
    0.3041   -0.1006    0.4349 H   0  0  0  0  0
    0.6158    0.5710   -1.1745 H   0  0  0  0  0
    1.8589    2.5188   -1.6012 H   0  0  0  0  0
    3.3719    4.3494   -2.1419 H   0  0  0  0  0
    5.6533    4.4334   -1.1728 H   0  0  0  0  0
    6.3741    2.6993    0.4201 H   0  0  0  0  0
    4.6587   -0.7870   -0.7693 H   0  0  0  0  0
    4.7709   -2.9180    1.1742 H   0  0  0  0  0
    3.3721   -4.8721    1.1146 H   0  0  0  0  0
    3.8482   -7.2239    1.7035 H   0  0  0  0  0
    5.4590   -8.5432    0.3522 H   0  0  0  0  0
    6.6049   -7.5151   -1.5672 H   0  0  0  0  0
    4.3227    3.0656    2.6993 H   0  0  0  0  0
    5.3280    3.9654    4.7585 H   0  0  0  0  0
    7.0710    2.6799    5.9674 H   0  0  0  0  0
    7.8108    0.4738    5.1038 H   0  0  0  0  0
    6.8336   -0.4368    3.0236 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
 11 12  1  0  0  0
 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
 19 40  1  0  0  0
 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
 27 45  1  0  0  0
 28 29  2  0  0  0
 28 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1907839

>  <PubChem CID>
14208315

>  <Formula>
C23H18IN3O2

>  <Molecular Weight>
495.320000

>  <IUPAC Name>
2-iodo-N-[(3S)-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(=N[C@@H](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)/t21-/m1/s1

>  <InChI Key>
AXVHDVOFVUKUNK-OAQYLSRUSA-N

