
 CHEMBL2431129

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.5371    1.3709    1.9103 C   0  0  0  0  0
    1.9137    1.0063    1.9464 O   0  0  0  0  0
    2.8030    2.0346    1.8117 C   0  0  0  0  0
    4.0732    1.6791    1.3583 C   0  0  0  0  0
    5.0799    2.6560    1.1464 C   0  0  0  0  0
    4.7925    3.9975    1.4039 C   0  0  0  0  0
    3.5363    4.3297    1.8942 C   0  0  0  0  0
    2.5427    3.3676    2.1026 C   0  0  0  0  0
    5.6635    4.9810    1.1840 N   0  0  0  0  0
    6.8669    4.6611    0.6772 C   0  0  0  0  0
    7.2442    3.4005    0.4069 N   0  0  0  0  0
    6.3722    2.4047    0.6486 C   0  0  0  0  0
    6.7626    1.0730    0.3575 N   0  0  0  0  0
    7.3304    0.4136    1.5648 C   0  0  0  0  0
    7.6734   -1.0710    1.2653 C   0  0  0  0  0
    8.5474   -1.1982    0.0692 N   0  0  0  0  0
    8.0168   -0.4719   -1.1084 C   0  0  0  0  0
    7.7381    1.0065   -0.7600 C   0  0  0  0  0
    8.9850   -2.5283   -0.1377 C   0  0  0  0  0
    8.4299   -3.3430   -1.1429 C   0  0  0  0  0
    8.8664   -4.6540   -1.3506 C   0  0  0  0  0
    9.8794   -5.1808   -0.5618 C   0  0  0  0  0
   10.4477   -4.4036    0.4468 C   0  0  0  0  0
   10.0021   -3.0923    0.6776 C   0  0  0  0  0
   10.5393   -2.2747    1.6469 O   0  0  0  0  0
   11.3011   -2.9029    2.6688 C   0  0  0  0  0
    7.8246    5.7830    0.3611 C   0  0  0  0  0
    8.1075    6.8551    1.3899 C   0  0  0  0  0
    9.1708    5.8555    1.0439 C   0  0  0  0  0
   -0.0515    0.4511    1.8392 H   0  0  0  0  0
    0.3087    1.9813    1.0292 H   0  0  0  0  0
    0.2423    1.8839    2.8313 H   0  0  0  0  0
    4.2797    0.6352    1.1307 H   0  0  0  0  0
    3.3179    5.3739    2.1094 H   0  0  0  0  0
    1.5840    3.6950    2.4910 H   0  0  0  0  0
    6.6150    0.4406    2.3954 H   0  0  0  0  0
    8.2405    0.9372    1.8883 H   0  0  0  0  0
    8.1519   -1.4933    2.1561 H   0  0  0  0  0
    6.7408   -1.6249    1.0934 H   0  0  0  0  0
    8.7425   -0.5086   -1.9297 H   0  0  0  0  0
    7.0765   -0.9232   -1.4487 H   0  0  0  0  0
    8.6840    1.4966   -0.4925 H   0  0  0  0  0
    7.3274    1.5020   -1.6484 H   0  0  0  0  0
    7.6272   -2.9798   -1.7762 H   0  0  0  0  0
    8.4132   -5.2572   -2.1330 H   0  0  0  0  0
   10.2311   -6.1949   -0.7325 H   0  0  0  0  0
   11.2506   -4.8437    1.0281 H   0  0  0  0  0
   12.2618   -3.2584    2.2824 H   0  0  0  0  0
   10.7399   -3.7160    3.1426 H   0  0  0  0  0
   11.5116   -2.1540    3.4386 H   0  0  0  0  0
    7.7954    6.1113   -0.6740 H   0  0  0  0  0
    7.6289    6.7755    2.3601 H   0  0  0  0  0
    8.2208    7.8724    1.0344 H   0  0  0  0  0
   10.0153    6.1907    0.4536 H   0  0  0  0  0
    9.4157    5.0947    1.7767 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 26 48  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  1  0  0  0
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 28 53  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2431129

>  <PubChem CID>
56593278

>  <Formula>
C23H26N4O2

>  <Molecular Weight>
390.487000

>  <IUPAC Name>
2-cyclopropyl-6-methoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC2=C(C=C1)N=C(N=C2N3CCN(CC3)C4=CC=CC=C4OC)C5CC5

>  <Isomeric SMILES>
COC1=CC2=C(C=C1)N=C(N=C2N3CCN(CC3)C4=CC=CC=C4OC)C5CC5

>  <InChI Std. ID>
InChI=1S/C23H26N4O2/c1-28-17-9-10-19-18(15-17)23(25-22(24-19)16-7-8-16)27-13-11-26(12-14-27)20-5-3-4-6-21(20)29-2/h3-6,9-10,15-16H,7-8,11-14H2,1-2H3

>  <InChI Key>
PFRUEKPBGILXQJ-UHFFFAOYSA-N

