
 CHEMBL536706

 69 71  0  0  0  0  0  0  0  0999 V2000
    3.8289   -5.9910    1.4765 C   0  0  0  0  0
    4.4143   -6.1047    0.2129 C   0  0  0  0  0
    4.1413   -5.1538   -0.7770 C   0  0  0  0  0
    3.2759   -4.0788   -0.5072 C   0  0  0  0  0
    2.6865   -3.9775    0.7675 C   0  0  0  0  0
    2.9663   -4.9289    1.7531 C   0  0  0  0  0
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    3.3274   -1.6157   -1.1808 C   0  0  0  0  0
    4.8116   -1.3396   -1.0110 C   0  0  0  0  0
    5.6984   -2.3321   -1.3009 N   0  0  0  0  0
    7.0349   -2.1707   -1.1576 C   0  0  0  0  0
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    7.9013   -3.2174   -1.4654 C   0  0  0  0  0
   11.3371   -1.6964   -0.5990 C   0  0  0  0  0
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   14.1248   -1.4114   -0.1635 C   0  0  0  0  0
   13.2733   -0.3329    0.0478 C   0  0  0  0  0
   11.8984   -0.4647   -0.1646 C   0  0  0  0  0
    6.6398    0.0752   -0.3909 C   0  0  0  0  0
    7.0603    1.1410    0.0343 O   0  0  0  0  0
    5.2744   -0.1137   -0.5661 N   0  0  0  0  0
    4.3491    0.9977   -0.2155 C   0  0  0  0  0
    4.5627    2.2519   -1.0379 C   0  0  0  0  0
    5.4010    2.2753   -1.9295 O   0  0  0  0  0
    3.8113    3.3552   -0.7716 N   0  0  0  0  0
    3.9924    4.6006   -1.4996 C   0  0  0  0  0
    3.0060    5.6888   -1.0417 C   0  0  0  0  0
    3.2032    6.1124    0.4245 C   0  0  0  0  0
    2.1957    7.2032    0.8135 C   0  0  0  0  0
    2.3647    7.6248    2.2766 C   0  0  0  0  0
    1.3782    8.6420    2.6266 N   0  0  0  0  0
    0.8316   -2.2707    3.6753 Cl  0  0  0  0  0
    4.0402   -6.7284    2.2406 H   0  0  0  0  0
    5.0780   -6.9323   -0.0002 H   0  0  0  0  0
    4.5988   -5.2580   -1.7525 H   0  0  0  0  0
    2.0083   -3.1665    0.9966 H   0  0  0  0  0
    2.5111   -4.8455    2.7311 H   0  0  0  0  0
    1.8633   -3.0991   -1.7630 H   0  0  0  0  0
    3.4635   -3.3107   -2.5405 H   0  0  0  0  0
    2.8026   -1.3945   -0.2290 H   0  0  0  0  0
    2.9430   -0.9291   -1.9652 H   0  0  0  0  0
    9.2843    0.1431   -0.1476 H   0  0  0  0  0
    9.8903   -3.9182   -1.5511 H   0  0  0  0  0
    7.5056   -4.1574   -1.8307 H   0  0  0  0  0
   11.9001   -3.7468   -1.1331 H   0  0  0  0  0
   14.2723   -3.4672   -0.7544 H   0  0  0  0  0
   15.1885   -1.3033    0.0061 H   0  0  0  0  0
   13.6785    0.6141    0.3813 H   0  0  0  0  0
   11.3025    0.4100    0.0187 H   0  0  0  0  0
    4.4964    1.2502    0.8570 H   0  0  0  0  0
    3.2844    0.7325   -0.3365 H   0  0  0  0  0
    3.0971    3.2968   -0.0304 H   0  0  0  0  0
    3.8201    4.4128   -2.5817 H   0  0  0  0  0
    5.0341    4.9675   -1.3654 H   0  0  0  0  0
    1.9679    5.3196   -1.1920 H   0  0  0  0  0
    3.1549    6.5816   -1.6882 H   0  0  0  0  0
    4.2376    6.4977    0.5613 H   0  0  0  0  0
    3.0587    5.2419    1.0980 H   0  0  0  0  0
    1.1624    6.8169    0.6700 H   0  0  0  0  0
    2.3393    8.0900    0.1576 H   0  0  0  0  0
    3.3899    8.0248    2.4431 H   0  0  0  0  0
    2.2166    6.7400    2.9339 H   0  0  0  0  0
    1.5535    9.5037    2.0602 H   0  0  0  0  0
    1.4982    8.8910    3.6352 H   0  0  0  0  0
    1.9234   -2.9036    4.2224 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 25  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 23  1  0  0  0
 13 14  2  0  0  0
 13 46  1  0  0  0
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 15 16  2  0  0  0
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 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
 20 51  1  0  0  0
 21 22  2  0  0  0
 21 52  1  0  0  0
 22 53  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 26 55  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
 32 33  1  0  0  0
 32 61  1  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
 34 35  1  0  0  0
 34 65  1  0  0  0
 34 66  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL536706

>  <PubChem CID>
45262973

>  <Formula>
C29H33ClN4O2

>  <Molecular Weight>
505.059000

>  <IUPAC Name>
N-(5-aminopentyl)-2-[4-oxo-6-phenyl-2-(2-phenylethyl)quinazolin-3-yl]acetamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CCC2=NC3=C(C=C(C=C3)C4=CC=CC=C4)C(=O)N2CC(=O)NCCCCCN.Cl

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCC2=NC3=C(C=C(C=C3)C4=CC=CC=C4)C(=O)N2CC(=O)NCCCCCN.Cl

>  <InChI Std. ID>
InChI=1S/C29H32N4O2.ClH/c30-18-8-3-9-19-31-28(34)21-33-27(17-14-22-10-4-1-5-11-22)32-26-16-15-24(20-25(26)29(33)35)23-12-6-2-7-13-23;/h1-2,4-7,10-13,15-16,20H,3,8-9,14,17-19,21,30H2,(H,31,34);1H

>  <InChI Key>
BGICUEZYFPOKDX-UHFFFAOYSA-N

