
 CHEMBL3702413

 39 42  0  0  0  0  0  0  0  0999 V2000
   -1.2484    1.5166   -0.5838 C   0  0  0  0  0
   -2.6122    0.8727   -0.8017 C   0  0  0  0  0
   -3.2250    0.5296    0.4828 N   0  0  0  0  0
   -4.4793    1.1029    0.7376 C   0  0  0  0  0
   -5.1435    1.6669   -0.1364 O   0  0  0  0  0
   -4.9571    1.1173    2.1821 C   0  0  0  0  0
   -5.3560   -0.2191    2.6142 N   0  0  0  0  0
   -4.4077   -1.0793    2.7092 C   0  0  0  0  0
   -2.9605   -0.8778    2.4421 C   0  0  0  0  0
   -2.4570   -0.2339    1.3709 C   0  0  0  0  0
   -0.9718   -0.3398    1.0849 C   0  0  0  0  0
   -0.3581    0.5555    0.1683 C   0  0  0  0  0
    1.0394    0.5166   -0.0207 C   0  0  0  0  0
    1.8158   -0.4558    0.6131 C   0  0  0  0  0
    1.2125   -1.3928    1.4397 C   0  0  0  0  0
   -0.1620   -1.3339    1.6725 C   0  0  0  0  0
    2.0827    1.8828   -1.2325 I   0  0  0  0  0
   -4.7258   -2.3821    3.1573 N   0  0  0  0  0
   -3.9153   -3.4972    3.2858 C   0  0  0  0  0
   -4.7082   -4.5005    3.7992 C   0  0  0  0  0
   -5.9964   -4.0514    3.9645 N   0  0  0  0  0
   -5.9795   -2.7999    3.5612 C   0  0  0  0  0
   -4.3499   -5.9043    4.1545 C   0  0  0  0  0
   -5.4762   -6.6306    4.6416 O   0  0  0  0  0
   -1.3398    2.4459   -0.0090 H   0  0  0  0  0
   -0.8466    1.7546   -1.5722 H   0  0  0  0  0
   -3.2361    1.5621   -1.3796 H   0  0  0  0  0
   -2.5303   -0.0519   -1.3884 H   0  0  0  0  0
   -5.8336    1.7726    2.2396 H   0  0  0  0  0
   -4.1984    1.5631    2.8359 H   0  0  0  0  0
   -2.3149   -1.3625    3.1637 H   0  0  0  0  0
    2.8916   -0.5051    0.4604 H   0  0  0  0  0
    1.8126   -2.1679    1.9111 H   0  0  0  0  0
   -0.5736   -2.1041    2.3178 H   0  0  0  0  0
   -2.8724   -3.5032    3.0083 H   0  0  0  0  0
   -6.8330   -2.1331    3.5433 H   0  0  0  0  0
   -3.5815   -5.9108    4.9337 H   0  0  0  0  0
   -3.9605   -6.4299    3.2774 H   0  0  0  0  0
   -6.2189   -5.9924    4.6007 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 33  1  0  0  0
 16 34  1  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 19 35  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
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 23 24  1  0  0  0
 23 37  1  0  0  0
 23 38  1  0  0  0
 24 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3702413

>  <PubChem CID>
89979743

>  <Formula>
C17H15IN4O2

>  <Molecular Weight>
434.237000

>  <IUPAC Name>
2-[4-(hydroxymethyl)imidazol-1-yl]-9-iodo-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN2C(=O)CN=C(C=C2C3=C1C(=CC=C3)I)N4C=C(N=C4)CO

>  <Isomeric SMILES>
C1CN2C(=O)CN=C(C=C2C3=C1C(=CC=C3)I)N4C=C(N=C4)CO

>  <InChI Std. ID>
InChI=1S/C17H15IN4O2/c18-14-3-1-2-13-12(14)4-5-22-15(13)6-16(19-7-17(22)24)21-8-11(9-23)20-10-21/h1-3,6,8,10,23H,4-5,7,9H2

>  <InChI Key>
BKOPYRHLBQSOIO-UHFFFAOYSA-N

