
 CHEMBL1935574

 39 42  0  0  0  0  0  0  0  0999 V2000
    0.5325    1.3660   -0.4065 C   0  0  0  0  0
   -0.4810    2.5310   -0.3377 C   0  0  0  0  0
   -1.7405    2.1516    0.3414 N   0  0  0  0  0
   -1.5271    1.4053    1.6018 C   0  0  0  0  0
   -0.4496    0.3008    1.4961 C   0  0  0  0  0
    0.8253    0.7698    0.9122 N   0  0  0  0  0
   -2.6652    1.5453   -0.5406 C   0  0  0  0  0
   -2.7855    0.2068   -0.5300 N   0  0  0  0  0
   -3.6545   -0.3434   -1.3748 C   0  0  0  0  0
   -4.4021    0.3233   -2.2514 N   0  0  0  0  0
   -4.3110    1.6553   -2.2471 C   0  0  0  0  0
   -3.4446    2.3474   -1.3968 C   0  0  0  0  0
   -3.4291    3.7616   -1.4306 C   0  0  0  0  0
   -4.2498    4.4669   -2.3107 C   0  0  0  0  0
   -5.1115    3.7833   -3.1713 C   0  0  0  0  0
   -5.1194    2.3803   -3.1185 C   0  0  0  0  0
   -5.9931    4.5002   -4.0902 C   0  0  0  0  0
   -6.9513    4.1189   -5.0114 C   0  0  0  0  0
   -7.4672    5.3079   -5.5841 C   0  0  0  0  0
   -6.7941    6.3427   -4.9826 C   0  0  0  0  0
   -5.9007    5.8657   -4.0799 O   0  0  0  0  0
   -3.7455   -1.7206   -1.3820 N   0  0  0  0  0
    0.1693    0.5851   -1.0854 H   0  0  0  0  0
    1.4717    1.7374   -0.8320 H   0  0  0  0  0
   -0.6563    2.9209   -1.3477 H   0  0  0  0  0
   -0.0332    3.3548    0.2329 H   0  0  0  0  0
   -1.1975    2.1338    2.3541 H   0  0  0  0  0
   -2.4675    0.9879    1.9839 H   0  0  0  0  0
   -0.2444   -0.0881    2.5001 H   0  0  0  0  0
   -0.8152   -0.5501    0.9111 H   0  0  0  0  0
    1.1964    1.5023    1.5173 H   0  0  0  0  0
   -2.7837    4.3161   -0.7527 H   0  0  0  0  0
   -4.2152    5.5544   -2.3070 H   0  0  0  0  0
   -5.7852    1.8156   -3.7679 H   0  0  0  0  0
   -7.2498    3.1062   -5.2427 H   0  0  0  0  0
   -8.2350    5.3982   -6.3394 H   0  0  0  0  0
   -6.8322    7.4186   -5.0782 H   0  0  0  0  0
   -2.8810   -2.1160   -1.0394 H   0  0  0  0  0
   -4.0686   -2.0317   -2.2873 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 22  1  0  0  0
 10 11  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 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 21  1  0  0  0
 20 37  1  0  0  0
 22 38  1  0  0  0
 22 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1935574

>  <PubChem CID>
56835171

>  <Formula>
C16H17N5O

>  <Molecular Weight>
295.346000

>  <IUPAC Name>
7-(furan-2-yl)-4-piperazin-1-ylquinazolin-2-amine

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1)C2=NC(=NC3=C2C=CC(=C3)C4=CC=CO4)N

>  <Isomeric SMILES>
C1CN(CCN1)C2=NC(=NC3=C2C=CC(=C3)C4=CC=CO4)N

>  <InChI Std. ID>
InChI=1S/C16H17N5O/c17-16-19-13-10-11(14-2-1-9-22-14)3-4-12(13)15(20-16)21-7-5-18-6-8-21/h1-4,9-10,18H,5-8H2,(H2,17,19,20)

>  <InChI Key>
UBEJREHBDACTGD-UHFFFAOYSA-N

