
 CHEMBL96385

 31 34  0  0  0  0  0  0  0  0999 V2000
   -1.4785   -0.0206    0.0298 C   0  0  0  0  0
   -0.6883   -1.0185    0.5951 C   0  0  0  0  0
    0.7030   -0.9668    0.4717 C   0  0  0  0  0
    1.3145    0.0849   -0.2252 C   0  0  0  0  0
    0.5122    1.0936   -0.7750 C   0  0  0  0  0
   -0.8788    1.0358   -0.6518 C   0  0  0  0  0
    2.7400    0.1408   -0.3479 N   0  0  0  0  0
    3.6078   -0.9588   -0.4766 C   0  0  0  0  0
    3.3598   -2.3345   -0.6727 C   0  0  0  0  0
    4.4426   -3.2156   -0.7562 C   0  0  0  0  0
    5.7477   -2.7507   -0.6703 C   0  0  0  0  0
    6.0001   -1.3855   -0.5248 C   0  0  0  0  0
    4.9242   -0.4756   -0.4470 C   0  0  0  0  0
    4.8445    0.9302   -0.3634 C   0  0  0  0  0
    3.5158    1.2989   -0.3440 C   0  0  0  0  0
    3.0440    2.5751   -0.2439 N   0  0  0  0  0
    3.9706    3.4789   -0.1856 C   0  0  0  0  0
    5.3226    3.2300   -0.2166 N   0  0  0  0  0
    5.8527    1.9607   -0.3046 C   0  0  0  0  0
    7.0622    1.7599   -0.3244 O   0  0  0  0  0
   -2.5601   -0.0607    0.1279 H   0  0  0  0  0
   -1.1536   -1.8320    1.1460 H   0  0  0  0  0
    1.2889   -1.7301    0.9764 H   0  0  0  0  0
    0.9443    1.9200   -1.3330 H   0  0  0  0  0
   -1.4925    1.8180   -1.0911 H   0  0  0  0  0
    2.3516   -2.7225   -0.7813 H   0  0  0  0  0
    4.2578   -4.2779   -0.8994 H   0  0  0  0  0
    6.5795   -3.4473   -0.7387 H   0  0  0  0  0
    7.0253   -1.0235   -0.4908 H   0  0  0  0  0
    3.7201    4.5485   -0.1045 H   0  0  0  0  0
    5.9904    3.9843   -0.1668 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 15  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  2  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 20  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL96385

>  <PubChem CID>
136044063

>  <Formula>
C16H11N3O

>  <Molecular Weight>
261.284000

>  <IUPAC Name>
9-phenyl-3H-pyrimido[4,5-b]indol-4-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2N=CNC4=O

>  <Isomeric SMILES>
C1=CC=C(C=C1)N2C3=CC=CC=C3C4=C2N=CNC4=O

>  <InChI Std. ID>
InChI=1S/C16H11N3O/c20-16-14-12-8-4-5-9-13(12)19(15(14)17-10-18-16)11-6-2-1-3-7-11/h1-10H,(H,17,18,20)

>  <InChI Key>
ZXMGBUXZYPSVIK-UHFFFAOYSA-N

