
 CHEMBL470960

 69 73  0  0  0  0  0  0  0  0999 V2000
    3.8613   -0.8160   -0.9117 C   0  0  0  0  0
    5.1328   -0.4864   -0.3682 O   0  0  0  0  0
    5.5078    0.8312   -0.4295 C   0  0  0  0  0
    6.5196    1.2372    0.4523 C   0  0  0  0  0
    6.9318    2.5729    0.4496 C   0  0  0  0  0
    6.3586    3.5148   -0.3913 C   0  0  0  0  0
    5.3775    3.1193   -1.2943 C   0  0  0  0  0
    4.9598    1.7634   -1.3139 C   0  0  0  0  0
    4.8945    4.1385   -2.1298 C   0  0  0  0  0
    5.3334    5.4053   -2.0299 N   0  0  0  0  0
    6.2104    5.7089   -1.0629 C   0  0  0  0  0
    6.7625    4.7782   -0.2760 N   0  0  0  0  0
    6.5366    7.0557   -0.8046 N   0  0  0  0  0
    6.5860    7.2948    0.6464 C   0  0  0  0  0
    7.0093    8.7302    0.9437 C   0  0  0  0  0
    6.1085    9.7594    0.2384 C   0  0  0  0  0
    6.1620    9.4385   -1.2686 C   0  0  0  0  0
    5.7125    8.0057   -1.5581 C   0  0  0  0  0
    4.7215    9.7797    0.7521 N   0  0  0  0  0
    4.6129   10.0017    2.1967 C   0  0  0  0  0
    3.1378   10.3106    2.3662 C   0  0  0  0  0
    2.8102   11.1603    1.1528 C   0  0  0  0  0
    3.8879   10.8196    0.1286 C   0  0  0  0  0
    3.9068    3.8288   -3.0859 N   0  0  0  0  0
    3.5500    4.8665   -4.0563 C   0  0  0  0  0
    2.6827    6.0017   -3.4958 C   0  0  0  0  0
    1.4126    5.5488   -2.8156 C   0  0  0  0  0
    0.3417    5.0359   -3.5590 C   0  0  0  0  0
   -0.8322    4.6346   -2.9193 C   0  0  0  0  0
   -0.9457    4.7419   -1.5341 C   0  0  0  0  0
    0.1158    5.2462   -0.7856 C   0  0  0  0  0
    1.2907    5.6461   -1.4223 C   0  0  0  0  0
    7.0464    0.2693    1.2710 O   0  0  0  0  0
    7.8478    0.7067    2.3610 C   0  0  0  0  0
    3.0764   -0.1481   -0.5395 H   0  0  0  0  0
    3.6123   -1.8313   -0.5881 H   0  0  0  0  0
    3.8959   -0.8126   -2.0054 H   0  0  0  0  0
    7.7176    2.9206    1.1124 H   0  0  0  0  0
    4.2131    1.4630   -2.0414 H   0  0  0  0  0
    7.3226    6.6419    1.1317 H   0  0  0  0  0
    5.6080    7.0889    1.1024 H   0  0  0  0  0
    7.0350    8.8932    2.0268 H   0  0  0  0  0
    8.0424    8.8722    0.5981 H   0  0  0  0  0
    6.5560   10.7504    0.3947 H   0  0  0  0  0
    5.5566   10.1427   -1.8497 H   0  0  0  0  0
    7.1946    9.5680   -1.6203 H   0  0  0  0  0
    4.6509    7.8925   -1.3035 H   0  0  0  0  0
    5.8229    7.8355   -2.6369 H   0  0  0  0  0
    5.2221   10.8531    2.5240 H   0  0  0  0  0
    4.8866    9.1175    2.7802 H   0  0  0  0  0
    2.5477    9.3858    2.3432 H   0  0  0  0  0
    2.9216   10.8272    3.3060 H   0  0  0  0  0
    1.8023   10.9510    0.7809 H   0  0  0  0  0
    2.8624   12.2244    1.4111 H   0  0  0  0  0
    3.4358   10.4506   -0.7979 H   0  0  0  0  0
    4.4610   11.7254   -0.1044 H   0  0  0  0  0
    3.0854    3.4631   -2.6078 H   0  0  0  0  0
    2.9968    4.3679   -4.8619 H   0  0  0  0  0
    4.4511    5.2786   -4.5280 H   0  0  0  0  0
    2.4082    6.6739   -4.3195 H   0  0  0  0  0
    3.2607    6.6235   -2.8057 H   0  0  0  0  0
    0.4104    4.9548   -4.6413 H   0  0  0  0  0
   -1.6622    4.2446   -3.5028 H   0  0  0  0  0
   -1.8635    4.4370   -1.0382 H   0  0  0  0  0
    0.0278    5.3348    0.2941 H   0  0  0  0  0
    2.1117    6.0413   -0.8259 H   0  0  0  0  0
    8.1006   -0.1707    2.9641 H   0  0  0  0  0
    7.2967    1.4037    3.0016 H   0  0  0  0  0
    8.7866    1.1484    2.0115 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 47  1  0  0  0
 18 48  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 30 64  1  0  0  0
 31 32  2  0  0  0
 31 65  1  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 34 67  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL470960

>  <PubChem CID>
44561558

>  <Formula>
C27H35N5O2

>  <Molecular Weight>
461.610000

>  <IUPAC Name>
6,7-dimethoxy-N-(2-phenylethyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-4-amine

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC4)NCCC5=CC=CC=C5)OC

>  <Isomeric SMILES>
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)N4CCCC4)NCCC5=CC=CC=C5)OC

>  <InChI Std. ID>
InChI=1S/C27H35N5O2/c1-33-24-18-22-23(19-25(24)34-2)29-27(30-26(22)28-13-10-20-8-4-3-5-9-20)32-16-11-21(12-17-32)31-14-6-7-15-31/h3-5,8-9,18-19,21H,6-7,10-17H2,1-2H3,(H,28,29,30)

>  <InChI Key>
DLVFKSQCSGECLA-UHFFFAOYSA-N

