
 CHEMBL2431235

 63 67  0  0  0  0  0  0  0  0999 V2000
    0.7979    0.6069    0.7904 C   0  0  0  0  0
    2.0496    1.4388    0.5775 C   0  0  0  0  0
    3.1805    0.5893    0.7556 O   0  0  0  0  0
    4.4222    1.1482    0.6067 C   0  0  0  0  0
    5.5003    0.2623    0.4925 C   0  0  0  0  0
    6.8058    0.7607    0.4171 C   0  0  0  0  0
    7.0692    2.1233    0.4219 C   0  0  0  0  0
    6.0009    3.0188    0.4756 C   0  0  0  0  0
    4.6777    2.5189    0.5862 C   0  0  0  0  0
    6.3473    4.3850    0.4594 C   0  0  0  0  0
    7.6288    4.7943    0.4417 N   0  0  0  0  0
    8.5789    3.8441    0.4388 C   0  0  0  0  0
    8.3413    2.5218    0.4028 N   0  0  0  0  0
    9.9868    4.2702    0.5383 C   0  0  0  0  0
   10.4077    5.5421    0.1102 C   0  0  0  0  0
   11.7445    5.9405    0.2216 C   0  0  0  0  0
   12.6879    5.0775    0.7738 C   0  0  0  0  0
   12.2987    3.8151    1.2095 C   0  0  0  0  0
   10.9647    3.4167    1.0876 C   0  0  0  0  0
    5.3188    5.3566    0.4966 N   0  0  0  0  0
    4.7772    5.6252   -0.8579 C   0  0  0  0  0
    3.5523    6.5730   -0.7659 C   0  0  0  0  0
    3.8903    7.8167   -0.0205 N   0  0  0  0  0
    4.5047    7.5448    1.3035 C   0  0  0  0  0
    5.7350    6.6176    1.1559 C   0  0  0  0  0
    2.9678    8.8569   -0.1848 C   0  0  0  0  0
    2.9415    9.4791   -1.4519 C   0  0  0  0  0
    2.1022   10.5631   -1.7464 C   0  0  0  0  0
    1.2506   11.0740   -0.7745 C   0  0  0  0  0
    1.2322   10.4908    0.4863 C   0  0  0  0  0
    2.0783    9.3983    0.7620 C   0  0  0  0  0
    1.9055    8.8089    2.0678 N   0  0  0  0  0
    2.3994    9.4150    3.0296 O   0  0  0  0  0
    1.2393    7.7664    2.1352 O   0  0  0  0  0
    5.2184   -1.0814    0.5248 O   0  0  0  0  0
    6.0364   -1.8888   -0.3158 C   0  0  0  0  0
   -0.0994    1.1902    0.5653 H   0  0  0  0  0
    0.7409    0.2667    1.8301 H   0  0  0  0  0
    0.8103   -0.2888    0.1613 H   0  0  0  0  0
    2.0501    2.2538    1.3094 H   0  0  0  0  0
    2.0493    1.8457   -0.4404 H   0  0  0  0  0
    7.6552    0.0852    0.3903 H   0  0  0  0  0
    3.8723    3.2376    0.6935 H   0  0  0  0  0
    9.6867    6.2344   -0.3212 H   0  0  0  0  0
   12.0462    6.9268   -0.1210 H   0  0  0  0  0
   13.7250    5.3889    0.8667 H   0  0  0  0  0
   13.0277    3.1383    1.6476 H   0  0  0  0  0
   10.6815    2.4262    1.4417 H   0  0  0  0  0
    4.4584    4.6986   -1.3498 H   0  0  0  0  0
    5.5495    6.0887   -1.4869 H   0  0  0  0  0
    3.2199    6.7940   -1.7870 H   0  0  0  0  0
    2.7297    6.0588   -0.2520 H   0  0  0  0  0
    4.8265    8.4816    1.7719 H   0  0  0  0  0
    3.7863    7.0422    1.9598 H   0  0  0  0  0
    6.5073    7.1330    0.5696 H   0  0  0  0  0
    6.1352    6.4090    2.1557 H   0  0  0  0  0
    3.6182    9.1305   -2.2311 H   0  0  0  0  0
    2.1281   11.0113   -2.7371 H   0  0  0  0  0
    0.6035   11.9181   -0.9998 H   0  0  0  0  0
    0.5570   10.8764    1.2479 H   0  0  0  0  0
    5.5630   -2.8721   -0.3970 H   0  0  0  0  0
    7.0279   -2.0358    0.1229 H   0  0  0  0  0
    6.1127   -1.4690   -1.3251 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 13  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 20  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 24 54  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 32  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 35 36  1  0  0  0
 36 61  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL2431235

>  <PubChem CID>
73352405

>  <Formula>
C27H27N5O4

>  <Molecular Weight>
485.544000

>  <IUPAC Name>
6-ethoxy-7-methoxy-4-[4-(2-nitrophenyl)piperazin-1-yl]-2-phenylquinazoline

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5[N+](=O)[O-])OC

>  <Isomeric SMILES>
CCOC1=C(C=C2C(=C1)C(=NC(=N2)C3=CC=CC=C3)N4CCN(CC4)C5=CC=CC=C5[N+](=O)[O-])OC

>  <InChI Std. ID>
InChI=1S/C27H27N5O4/c1-3-36-25-17-20-21(18-24(25)35-2)28-26(19-9-5-4-6-10-19)29-27(20)31-15-13-30(14-16-31)22-11-7-8-12-23(22)32(33)34/h4-12,17-18H,3,13-16H2,1-2H3

>  <InChI Key>
NCAZRSMRZPBXMW-UHFFFAOYSA-N

