
 CHEMBL243888

 68 72  0  0  0  0  0  0  0  0999 V2000
    0.3200    0.1331    0.9450 C   0  0  0  0  0
    1.7580    0.3842    0.5691 C   0  0  0  0  0
    2.2389    1.7020    0.6905 C   0  0  0  0  0
    3.5247    2.0369    0.2735 C   0  0  0  0  0
    4.3291    1.0728   -0.3220 C   0  0  0  0  0
    3.8561   -0.2327   -0.4806 C   0  0  0  0  0
    2.6020   -0.6137    0.0197 C   0  0  0  0  0
    2.1075   -2.0204   -0.1915 C   0  0  0  0  0
    0.9111   -2.1259   -0.6862 N   0  0  0  0  0
    0.3315   -3.3831   -0.8497 C   0  0  0  0  0
    1.0515   -4.5453   -0.6734 C   0  0  0  0  0
    0.4487   -5.8065   -0.7882 C   0  0  0  0  0
   -0.9215   -5.9265   -1.0666 C   0  0  0  0  0
   -1.6429   -4.7361   -1.2667 C   0  0  0  0  0
   -1.0224   -3.4826   -1.1660 C   0  0  0  0  0
   -1.5762   -7.2510   -1.1152 C   0  0  0  0  0
   -1.2567   -8.2536   -0.1785 C   0  0  0  0  0
   -1.8709   -9.5100   -0.2159 C   0  0  0  0  0
   -2.8241   -9.7824   -1.1905 C   0  0  0  0  0
   -3.1642   -8.8114   -2.1270 C   0  0  0  0  0
   -2.5423   -7.5577   -2.0897 C   0  0  0  0  0
   -3.5849  -11.3241   -1.2374 Cl  0  0  0  0  0
    2.4607   -4.4129   -0.3001 C   0  0  0  0  0
    3.1678   -5.4147   -0.3641 O   0  0  0  0  0
    2.8947   -3.1452    0.1126 N   0  0  0  0  0
    4.2168   -3.1465    0.7797 C   0  0  0  0  0
    4.1839   -3.3129    2.3219 C   0  0  0  0  0
    3.5220   -4.6022    2.8330 C   0  0  0  0  0
    4.3865   -5.8382    2.6025 C   0  0  0  0  0
    5.8188   -5.6424    3.0927 C   0  0  0  0  0
    6.4256   -4.4296    2.5176 N   0  0  0  0  0
    5.6267   -3.2432    2.8854 C   0  0  0  0  0
    7.8278   -4.2715    2.9597 C   0  0  0  0  0
    8.7945   -5.3377    2.4089 C   0  0  0  0  0
   10.1153   -5.0658    2.8929 O   0  0  0  0  0
   11.0488   -6.0335    2.4272 C   0  0  0  0  0
   -0.0842    0.9532    1.5492 H   0  0  0  0  0
    0.2159   -0.7795    1.5380 H   0  0  0  0  0
   -0.2970    0.0682    0.0415 H   0  0  0  0  0
    1.5989    2.4847    1.0953 H   0  0  0  0  0
    3.8808    3.0588    0.3791 H   0  0  0  0  0
    5.3167    1.3426   -0.6880 H   0  0  0  0  0
    4.4727   -0.9390   -1.0306 H   0  0  0  0  0
    1.0608   -6.6938   -0.6388 H   0  0  0  0  0
   -2.7105   -4.7669   -1.4771 H   0  0  0  0  0
   -1.6066   -2.5759   -1.3116 H   0  0  0  0  0
   -0.5260   -8.0625    0.6058 H   0  0  0  0  0
   -1.6006  -10.2635    0.5190 H   0  0  0  0  0
   -3.9076   -9.0206   -2.8914 H   0  0  0  0  0
   -2.8145   -6.8228   -2.8448 H   0  0  0  0  0
    4.7412   -2.2173    0.5761 H   0  0  0  0  0
    4.8372   -3.9300    0.3301 H   0  0  0  0  0
    3.6161   -2.4664    2.7305 H   0  0  0  0  0
    2.5282   -4.7447    2.3984 H   0  0  0  0  0
    3.3622   -4.4999    3.9151 H   0  0  0  0  0
    3.9394   -6.6974    3.1162 H   0  0  0  0  0
    4.4142   -6.0954    1.5407 H   0  0  0  0  0
    5.8330   -5.6030    4.1896 H   0  0  0  0  0
    6.3798   -6.5341    2.7938 H   0  0  0  0  0
    5.5873   -3.1371    3.9782 H   0  0  0  0  0
    6.1082   -2.3363    2.4987 H   0  0  0  0  0
    7.8952   -4.2486    4.0555 H   0  0  0  0  0
    8.2073   -3.2984    2.6200 H   0  0  0  0  0
    8.7974   -5.3138    1.3127 H   0  0  0  0  0
    8.5076   -6.3396    2.7432 H   0  0  0  0  0
   12.0258   -5.8082    2.8633 H   0  0  0  0  0
   11.1331   -5.9888    1.3372 H   0  0  0  0  0
   10.7526   -7.0395    2.7410 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 25  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 45  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  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 51  1  0  0  0
 26 52  1  0  0  0
 27 32  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 32  1  0  0  0
 31 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 34 64  1  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
 36 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL243888

>  <PubChem CID>
23631197

>  <Formula>
C30H32ClN3O2

>  <Molecular Weight>
502.055000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-[[1-(2-methoxyethyl)piperidin-3-yl]methyl]-2-(2-methylphenyl)quinazolin-4-one

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C4=CC=C(C=C4)Cl)C(=O)N2CC5CCCN(C5)CCOC

>  <Isomeric SMILES>
CC1=CC=CC=C1C2=NC3=C(C=C(C=C3)C4=CC=C(C=C4)Cl)C(=O)N2CC5CCCN(C5)CCOC

>  <InChI Std. ID>
InChI=1S/C30H32ClN3O2/c1-21-6-3-4-8-26(21)29-32-28-14-11-24(23-9-12-25(31)13-10-23)18-27(28)30(35)34(29)20-22-7-5-15-33(19-22)16-17-36-2/h3-4,6,8-14,18,22H,5,7,15-17,19-20H2,1-2H3

>  <InChI Key>
BEASFCMYLAUGDO-UHFFFAOYSA-N

