
 CHEMBL63426

 53 57  0  0  0  0  0  0  0  0999 V2000
   -0.3316    4.5230   -5.2391 C   0  0  0  0  0
    0.8207    3.5382   -5.0309 C   0  0  0  0  0
    1.5892    3.3107   -6.3352 C   0  0  0  0  0
    1.7479    3.9831   -3.9135 C   0  0  0  0  0
    2.4663    5.1852   -3.9835 C   0  0  0  0  0
    3.3419    5.5578   -2.9592 C   0  0  0  0  0
    3.5232    4.7331   -1.8418 C   0  0  0  0  0
    2.7816    3.5464   -1.7562 C   0  0  0  0  0
    1.9115    3.1727   -2.7826 C   0  0  0  0  0
    4.4742    5.1106   -0.7332 C   0  0  0  0  0
    5.8462    5.3236   -1.1934 N   0  0  0  0  0
    6.5047    6.5229   -1.1023 C   0  0  0  0  0
    7.7939    6.3315   -1.5399 C   0  0  0  0  0
    7.9473    4.9586   -1.9022 C   0  0  0  0  0
    6.6993    4.3567   -1.6954 C   0  0  0  0  0
    6.4800    3.0074   -1.9899 C   0  0  0  0  0
    7.5449    2.2696   -2.5142 C   0  0  0  0  0
    8.8012    2.8096   -2.7205 C   0  0  0  0  0
    9.0311    4.1531   -2.4013 C   0  0  0  0  0
   10.3524    4.5752   -2.6114 C   0  0  0  0  0
   11.3090    3.7796   -3.1078 N   0  0  0  0  0
   10.9699    2.5203   -3.4036 C   0  0  0  0  0
    9.7506    2.0061   -3.2108 N   0  0  0  0  0
   11.9229    1.6319   -3.9152 N   0  0  0  0  0
   13.3345    1.8530   -3.6347 C   0  0  0  0  0
   14.3850    1.1697   -4.4652 C   0  0  0  0  0
   14.1934    2.6543   -4.5709 C   0  0  0  0  0
   10.7954    5.8660   -2.3000 N   0  0  0  0  0
   -0.8899    4.6742   -4.3083 H   0  0  0  0  0
   -1.0310    4.1419   -5.9908 H   0  0  0  0  0
    0.0219    5.5021   -5.5796 H   0  0  0  0  0
    0.3730    2.5756   -4.7496 H   0  0  0  0  0
    2.0264    4.2382   -6.7201 H   0  0  0  0  0
    0.9251    2.9098   -7.1084 H   0  0  0  0  0
    2.4044    2.5934   -6.1888 H   0  0  0  0  0
    2.3612    5.8407   -4.8451 H   0  0  0  0  0
    3.8932    6.4913   -3.0521 H   0  0  0  0  0
    2.8873    2.8898   -0.8955 H   0  0  0  0  0
    1.3669    2.2353   -2.6948 H   0  0  0  0  0
    4.5269    4.3335    0.0387 H   0  0  0  0  0
    4.1246    6.0305   -0.2491 H   0  0  0  0  0
    6.0092    7.4138   -0.7394 H   0  0  0  0  0
    8.5452    7.1073   -1.6011 H   0  0  0  0  0
    5.5143    2.5360   -1.8479 H   0  0  0  0  0
    7.3781    1.2240   -2.7679 H   0  0  0  0  0
   11.5293    0.7028   -3.8150 H   0  0  0  0  0
   13.5444    1.9406   -2.5707 H   0  0  0  0  0
   14.0646    0.5609   -5.3021 H   0  0  0  0  0
   15.2723    0.8070   -3.9607 H   0  0  0  0  0
   14.9412    3.3037   -4.1327 H   0  0  0  0  0
   13.7294    3.0497   -5.4671 H   0  0  0  0  0
   11.7907    5.8842   -2.5109 H   0  0  0  0  0
   10.6219    6.0689   -1.3215 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 10 41  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 14  1  0  0  0
 13 43  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
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 28  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 46  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
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 28 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL63426

>  <PubChem CID>
4259181

>  <Formula>
C23H25N5

>  <Molecular Weight>
371.488000

>  <IUPAC Name>
3-N-cyclopropyl-7-[(4-propan-2-ylphenyl)methyl]pyrrolo[3,2-f]quinazoline-1,3-diamine

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N

>  <Isomeric SMILES>
CC(C)C1=CC=C(C=C1)CN2C=CC3=C2C=CC4=C3C(=NC(=N4)NC5CC5)N

>  <InChI Std. ID>
InChI=1S/C23H25N5/c1-14(2)16-5-3-15(4-6-16)13-28-12-11-18-20(28)10-9-19-21(18)22(24)27-23(26-19)25-17-7-8-17/h3-6,9-12,14,17H,7-8,13H2,1-2H3,(H3,24,25,26,27)

>  <InChI Key>
AVXQPEKZIGPIJW-UHFFFAOYSA-N

