
 CHEMBL1223814

 67 71  0  0  0  0  0  0  0  0999 V2000
    4.5687    3.2900    0.5287 C   0  0  0  0  0
    3.1472    3.4069    1.0001 C   0  0  0  0  0
    3.8787    2.0962    1.1415 C   0  0  0  0  0
    4.3305    1.6119    2.4810 C   0  0  0  0  0
    3.6000    0.4267    2.8724 N   0  0  0  0  0
    3.8935   -0.8823    2.6194 C   0  0  0  0  0
    3.2591   -1.7469    3.2304 O   0  0  0  0  0
    4.9974   -1.2605    1.6224 C   0  0  0  0  0
    6.0529   -1.9540    2.3673 N   0  0  0  0  0
    6.1214   -3.3326    2.5520 C   0  0  0  0  0
    6.8616   -3.8907    3.4633 N   0  0  0  0  0
    7.5858   -3.0681    4.3345 C   0  0  0  0  0
    7.6838   -1.6984    4.1385 C   0  0  0  0  0
    6.9671   -1.1278    3.0007 C   0  0  0  0  0
    7.1906    0.0355    2.6766 O   0  0  0  0  0
    8.3542   -0.8694    5.0412 C   0  0  0  0  0
    8.9503   -1.4238    6.1673 C   0  0  0  0  0
    8.8752   -2.8001    6.3800 C   0  0  0  0  0
    8.2045   -3.6183    5.4580 C   0  0  0  0  0
    9.4721   -0.5264    7.0537 O   0  0  0  0  0
   10.7488   -0.8473    7.6056 C   0  0  0  0  0
   11.8634   -0.4351    6.6446 C   0  0  0  0  0
   13.2325   -0.5996    7.3086 C   0  0  0  0  0
   14.3474   -0.3764    6.3771 N   0  0  0  0  0
   14.5069    1.0375    5.9672 C   0  0  0  0  0
   15.0831    1.9509    7.0637 C   0  0  0  0  0
   16.3291    1.4500    7.5641 O   0  0  0  0  0
   16.1807    0.1118    8.0528 C   0  0  0  0  0
   15.6324   -0.8248    6.9629 C   0  0  0  0  0
    5.3547   -4.2333    1.6484 C   0  0  0  0  0
    4.5501   -5.2326    2.2026 C   0  0  0  0  0
    3.8763   -6.1243    1.3664 C   0  0  0  0  0
    4.0128   -6.0230   -0.0191 C   0  0  0  0  0
    4.8361   -5.0419   -0.5728 C   0  0  0  0  0
    5.5221   -4.1562    0.2597 C   0  0  0  0  0
    4.7551    3.2729   -0.5393 H   0  0  0  0  0
    5.3405    3.7943    1.1006 H   0  0  0  0  0
    2.3673    3.4722    0.2501 H   0  0  0  0  0
    2.9579    4.0015    1.8867 H   0  0  0  0  0
    3.6238    1.2913    0.4621 H   0  0  0  0  0
    4.1595    2.3659    3.2574 H   0  0  0  0  0
    5.3968    1.4061    2.4612 H   0  0  0  0  0
    2.8672    0.5433    3.5615 H   0  0  0  0  0
    5.4021   -0.3881    1.1070 H   0  0  0  0  0
    4.5245   -1.8915    0.8692 H   0  0  0  0  0
    8.3816    0.2060    4.8850 H   0  0  0  0  0
    9.2832   -3.2561    7.2755 H   0  0  0  0  0
    8.1296   -4.6879    5.6356 H   0  0  0  0  0
   10.8350   -1.8977    7.9007 H   0  0  0  0  0
   10.8351   -0.2606    8.5277 H   0  0  0  0  0
   11.6945    0.6020    6.3326 H   0  0  0  0  0
   11.8055   -1.0428    5.7331 H   0  0  0  0  0
   13.2895   -1.6311    7.6802 H   0  0  0  0  0
   13.2962    0.0523    8.1875 H   0  0  0  0  0
   13.5691    1.4534    5.5859 H   0  0  0  0  0
   15.2009    1.0481    5.1161 H   0  0  0  0  0
   15.2750    2.9455    6.6482 H   0  0  0  0  0
   14.3837    2.0746    7.8980 H   0  0  0  0  0
   17.1699   -0.2338    8.3695 H   0  0  0  0  0
   15.5378    0.1216    8.9404 H   0  0  0  0  0
   16.3643   -0.8743    6.1464 H   0  0  0  0  0
   15.5431   -1.8460    7.3519 H   0  0  0  0  0
    4.4530   -5.3203    3.2820 H   0  0  0  0  0
    3.2513   -6.9031    1.7962 H   0  0  0  0  0
    3.4873   -6.7203   -0.6674 H   0  0  0  0  0
    4.9534   -4.9780   -1.6517 H   0  0  0  0  0
    6.1914   -3.4199   -0.1773 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  2  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 12 19  1  0  0  0
 12 13  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 47  1  0  0  0
 19 48  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 53  1  0  0  0
 23 54  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 64  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1223814

>  <PubChem CID>
46934434

>  <Formula>
C27H32N4O4

>  <Molecular Weight>
476.577000

>  <IUPAC Name>
N-(cyclopropylmethyl)-2-[6-(3-morpholin-4-ylpropoxy)-4-oxo-2-phenylquinazolin-3-yl]acetamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC1CNC(=O)CN2C(=NC3=C(C2=O)C=C(C=C3)OCCCN4CCOCC4)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CC1CNC(=O)CN2C(=NC3=C(C2=O)C=C(C=C3)OCCCN4CCOCC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H32N4O4/c32-25(28-18-20-7-8-20)19-31-26(21-5-2-1-3-6-21)29-24-10-9-22(17-23(24)27(31)33)35-14-4-11-30-12-15-34-16-13-30/h1-3,5-6,9-10,17,20H,4,7-8,11-16,18-19H2,(H,28,32)

>  <InChI Key>
VEDIIFYRKAULFT-UHFFFAOYSA-N

