
 CHEMBL137102

 56 58  0  0  0  0  0  0  0  0999 V2000
   10.3364    0.7755    4.8819 C   0  0  0  0  0
   10.1187    1.5405    3.5875 C   0  0  0  0  0
    8.6764    1.4141    3.0935 C   0  0  0  0  0
    8.4569    2.2550    1.8336 C   0  0  0  0  0
    6.9906    2.2408    1.3887 C   0  0  0  0  0
    6.6795    2.9487    0.0402 C   0  0  0  0  0
    5.1920    2.6636   -0.2933 C   0  0  0  0  0
    4.7062    3.2251   -1.6220 C   0  0  0  0  0
    6.9680    4.4689    0.0509 C   0  0  0  0  0
    8.3941    4.7165    0.2001 N   0  0  0  0  0
    8.7908    6.0408    0.3419 C   0  0  0  0  0
    7.9294    7.0724    0.2410 N   0  0  0  0  0
    8.3946    8.3376    0.3677 C   0  0  0  0  0
    9.6665    8.7092    0.6015 N   0  0  0  0  0
   10.5130    7.6701    0.7412 C   0  0  0  0  0
   10.1114    6.3571    0.6180 C   0  0  0  0  0
   11.2088    5.5735    0.8690 N   0  0  0  0  0
   12.3256    6.3427    1.1358 C   0  0  0  0  0
   11.8967    7.6634    1.0363 C   0  0  0  0  0
   13.6447    5.7817    1.4749 C   0  0  0  0  0
   13.8644    4.3963    1.5555 C   0  0  0  0  0
   15.1220    3.8829    1.8925 C   0  0  0  0  0
   16.1824    4.7432    2.1550 C   0  0  0  0  0
   15.9869    6.1189    2.0796 C   0  0  0  0  0
   14.7296    6.6306    1.7423 C   0  0  0  0  0
    7.3931    9.4438    0.2356 C   0  0  0  0  0
   11.3674    0.9036    5.2289 H   0  0  0  0  0
   10.1541   -0.2937    4.7412 H   0  0  0  0  0
    9.6672    1.1386    5.6692 H   0  0  0  0  0
   10.8096    1.1659    2.8228 H   0  0  0  0  0
   10.3642    2.5968    3.7539 H   0  0  0  0  0
    7.9908    1.7505    3.8800 H   0  0  0  0  0
    8.4440    0.3627    2.8865 H   0  0  0  0  0
    9.0972    1.8839    1.0237 H   0  0  0  0  0
    8.7668    3.2751    2.0690 H   0  0  0  0  0
    6.3748    2.6851    2.1800 H   0  0  0  0  0
    6.6770    1.1903    1.3053 H   0  0  0  0  0
    7.2972    2.4808   -0.7399 H   0  0  0  0  0
    4.5524    3.0521    0.5080 H   0  0  0  0  0
    5.0387    1.5764   -0.3158 H   0  0  0  0  0
    4.6596    4.3176   -1.6059 H   0  0  0  0  0
    3.6948    2.8635   -1.8288 H   0  0  0  0  0
    5.3544    2.9125   -2.4448 H   0  0  0  0  0
    6.4039    4.9364    0.8674 H   0  0  0  0  0
    6.6411    4.9195   -0.8930 H   0  0  0  0  0
    8.9708    4.2404   -0.4834 H   0  0  0  0  0
   11.1667    4.5660    0.9017 H   0  0  0  0  0
   12.5001    8.5464    1.1904 H   0  0  0  0  0
   13.0696    3.6833    1.3645 H   0  0  0  0  0
   15.2699    2.8070    1.9521 H   0  0  0  0  0
   17.1583    4.3447    2.4193 H   0  0  0  0  0
   16.8104    6.7977    2.2850 H   0  0  0  0  0
   14.6152    7.7108    1.6964 H   0  0  0  0  0
    6.3925    9.0492    0.0327 H   0  0  0  0  0
    7.6770   10.1074   -0.5869 H   0  0  0  0  0
    7.3552   10.0240    1.1627 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 26  1  0  0  0
 14 15  1  0  0  0
 15 19  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 26 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL137102

>  <PubChem CID>
10500401

>  <Formula>
C22H30N4

>  <Molecular Weight>
350.510000

>  <IUPAC Name>
N-(2-ethylheptyl)-2-methyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine

>  <XlogP>
6.500

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCCCC(CC)CNC1=NC(=NC2=C1NC(=C2)C3=CC=CC=C3)C

>  <Isomeric SMILES>
CCCCCC(CC)CNC1=NC(=NC2=C1NC(=C2)C3=CC=CC=C3)C

>  <InChI Std. ID>
InChI=1S/C22H30N4/c1-4-6-8-11-17(5-2)15-23-22-21-20(24-16(3)25-22)14-19(26-21)18-12-9-7-10-13-18/h7,9-10,12-14,17,26H,4-6,8,11,15H2,1-3H3,(H,23,24,25)

>  <InChI Key>
CEZFQGRFQYXJOQ-UHFFFAOYSA-N

