
 CHEMBL2431117

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.2141    0.4365    1.7032 C   0  0  0  0  0
    2.1690    0.3592    0.5127 C   0  0  0  0  0
    1.4218   -0.0085   -0.7693 C   0  0  0  0  0
    2.9211    1.6589    0.3375 C   0  0  0  0  0
    4.2596    1.6142    0.4177 N   0  0  0  0  0
    4.9257    2.7567    0.2319 C   0  0  0  0  0
    6.3135    2.7194    0.2648 C   0  0  0  0  0
    7.0875    3.8670    0.0589 C   0  0  0  0  0
    6.4611    5.1025   -0.1337 C   0  0  0  0  0
    5.0672    5.1461   -0.2060 C   0  0  0  0  0
    4.2885    3.9757   -0.0197 C   0  0  0  0  0
    2.8839    3.9173   -0.1018 C   0  0  0  0  0
    2.2112    2.7671    0.0802 N   0  0  0  0  0
    2.1523    5.0727   -0.4600 N   0  0  0  0  0
    1.8138    5.9063    0.7133 C   0  0  0  0  0
    1.1490    7.2295    0.2447 C   0  0  0  0  0
   -0.0404    6.9905   -0.6278 N   0  0  0  0  0
    0.2436    6.0210   -1.7182 C   0  0  0  0  0
    0.9133    4.7338   -1.1994 C   0  0  0  0  0
   -0.7744    8.1633   -0.9569 C   0  0  0  0  0
   -1.1793    9.0068    0.1045 C   0  0  0  0  0
   -1.8986   10.1889   -0.0980 C   0  0  0  0  0
   -2.2722   10.5576   -1.3788 C   0  0  0  0  0
   -1.9333    9.7392   -2.4518 C   0  0  0  0  0
   -1.1889    8.5584   -2.2616 C   0  0  0  0  0
   -0.8972    7.7441   -3.3301 O   0  0  0  0  0
   -0.7476    8.3593   -4.6030 C   0  0  0  0  0
    7.2761    6.1928   -0.2890 O   0  0  0  0  0
    6.6882    7.4672   -0.0612 C   0  0  0  0  0
    8.4609    3.8573    0.0853 O   0  0  0  0  0
    9.0685    2.6835   -0.4451 C   0  0  0  0  0
    1.7550    0.6850    2.6229 H   0  0  0  0  0
    0.7109   -0.5241    1.8578 H   0  0  0  0  0
    0.4415    1.1995    1.5552 H   0  0  0  0  0
    2.8973   -0.4361    0.7175 H   0  0  0  0  0
    0.6576    0.7357   -1.0214 H   0  0  0  0  0
    0.9233   -0.9779   -0.6628 H   0  0  0  0  0
    2.1111   -0.0762   -1.6185 H   0  0  0  0  0
    6.7851    1.7624    0.4633 H   0  0  0  0  0
    4.5553    6.0750   -0.4298 H   0  0  0  0  0
    2.7102    6.1562    1.2935 H   0  0  0  0  0
    1.1262    5.3670    1.3796 H   0  0  0  0  0
    0.8868    7.7826    1.1515 H   0  0  0  0  0
    1.8854    7.8257   -0.3102 H   0  0  0  0  0
   -0.6889    5.7105   -2.2023 H   0  0  0  0  0
    0.9210    6.4761   -2.4521 H   0  0  0  0  0
    0.2024    4.1968   -0.5566 H   0  0  0  0  0
    1.1491    4.0977   -2.0620 H   0  0  0  0  0
   -0.9661    8.7306    1.1334 H   0  0  0  0  0
   -2.1814   10.8040    0.7522 H   0  0  0  0  0
   -2.8476   11.4642   -1.5438 H   0  0  0  0  0
   -2.2849   10.0318   -3.4358 H   0  0  0  0  0
   -1.7209    8.6161   -5.0315 H   0  0  0  0  0
   -0.2808    7.6273   -5.2692 H   0  0  0  0  0
   -0.0898    9.2331   -4.5526 H   0  0  0  0  0
    6.0607    7.7601   -0.9087 H   0  0  0  0  0
    7.4975    8.1988    0.0243 H   0  0  0  0  0
    6.1203    7.4910    0.8758 H   0  0  0  0  0
    8.5870    2.3572   -1.3739 H   0  0  0  0  0
    9.0676    1.8803    0.2981 H   0  0  0  0  0
   10.1105    2.9220   -0.6783 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 13  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 47  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 26  1  0  0  0
 26 27  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431117

>  <PubChem CID>
54758539

>  <Formula>
C24H30N4O3

>  <Molecular Weight>
422.529000

>  <IUPAC Name>
6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-propan-2-ylquinazoline

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)C1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

>  <Isomeric SMILES>
CC(C)C1=NC2=CC(=C(C=C2C(=N1)N3CCN(CC3)C4=CC=CC=C4OC)OC)OC

>  <InChI Std. ID>
InChI=1S/C24H30N4O3/c1-16(2)23-25-18-15-22(31-5)21(30-4)14-17(18)24(26-23)28-12-10-27(11-13-28)19-8-6-7-9-20(19)29-3/h6-9,14-16H,10-13H2,1-5H3

>  <InChI Key>
QPUARXBBBJKJPI-UHFFFAOYSA-N

