
 CHEMBL369998

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.5420   -2.2659   -0.7706 C   0  0  0  0  0
    2.2311   -1.8214    0.5188 C   0  0  0  0  0
    1.9420   -0.3595    0.8565 C   0  0  0  0  0
    0.4366   -0.0706    0.8621 C   0  0  0  0  0
   -0.1580   -0.4359   -0.4780 C   0  0  0  0  0
    0.0532   -1.9221   -0.7734 C   0  0  0  0  0
   -1.6075   -0.0262   -0.4618 C   0  0  0  0  0
   -2.4903   -0.7411   -0.9347 O   0  0  0  0  0
   -1.8295    1.2760    0.0152 N   0  0  0  0  0
   -0.8490    1.9330    0.7699 C   0  0  0  0  0
    0.2442    1.3473    1.1381 N   0  0  0  0  0
   -0.9503    3.3841    1.1749 C   0  0  0  0  0
   -2.1345    3.9904    1.6060 C   0  0  0  0  0
   -2.1660    5.3450    1.9633 C   0  0  0  0  0
   -0.9983    6.1026    1.9502 C   0  0  0  0  0
    0.2056    5.5026    1.5980 C   0  0  0  0  0
    0.2278    4.1575    1.2282 C   0  0  0  0  0
    1.4699    3.6404    0.9587 O   0  0  0  0  0
   -3.1110    1.8455   -0.4294 C   0  0  0  0  0
   -4.3011    1.3773    0.4241 C   0  0  0  0  0
   -5.6029    1.9680   -0.0600 C   0  0  0  0  0
   -6.3926    1.2638   -0.9793 C   0  0  0  0  0
   -7.5920    1.8054   -1.4436 C   0  0  0  0  0
   -8.0100    3.0582   -1.0001 C   0  0  0  0  0
   -7.2290    3.7703   -0.0919 C   0  0  0  0  0
   -6.0304    3.2289    0.3768 C   0  0  0  0  0
    2.0251   -1.7775   -1.6259 H   0  0  0  0  0
    1.6732   -3.3454   -0.9057 H   0  0  0  0  0
    3.3133   -1.9705    0.4258 H   0  0  0  0  0
    1.8919   -2.4555    1.3467 H   0  0  0  0  0
    2.3781   -0.1120    1.8315 H   0  0  0  0  0
    2.4428    0.2880    0.1235 H   0  0  0  0  0
   -0.0326   -0.6479    1.6709 H   0  0  0  0  0
    0.3142    0.1492   -1.2807 H   0  0  0  0  0
   -0.4671   -2.5337   -0.0243 H   0  0  0  0  0
   -0.3807   -2.1851   -1.7453 H   0  0  0  0  0
   -3.0520    3.4308    1.7082 H   0  0  0  0  0
   -3.1028    5.8042    2.2706 H   0  0  0  0  0
   -1.0195    7.1494    2.2418 H   0  0  0  0  0
    1.1317    6.0702    1.6306 H   0  0  0  0  0
    1.3809    2.6624    1.0315 H   0  0  0  0  0
   -3.2778    1.5286   -1.4687 H   0  0  0  0  0
   -3.0494    2.9345   -0.4844 H   0  0  0  0  0
   -4.1556    1.6281    1.4807 H   0  0  0  0  0
   -4.3800    0.2834    0.4121 H   0  0  0  0  0
   -6.0785    0.2846   -1.3372 H   0  0  0  0  0
   -8.2004    1.2480   -2.1513 H   0  0  0  0  0
   -8.9447    3.4787   -1.3617 H   0  0  0  0  0
   -7.5562    4.7478    0.2532 H   0  0  0  0  0
   -5.4402    3.8001    1.0882 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 42  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 26  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
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 26 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL369998

>  <PubChem CID>
135964374

>  <Formula>
C22H24N2O2

>  <Molecular Weight>
348.446000

>  <IUPAC Name>
2-(2-hydroxyphenyl)-3-(2-phenylethyl)-4a,5,6,7,8,8a-hexahydroquinazolin-4-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC2C(C1)C(=O)N(C(=N2)C3=CC=CC=C3O)CCC4=CC=CC=C4

>  <Isomeric SMILES>
C1CCC2C(C1)C(=O)N(C(=N2)C3=CC=CC=C3O)CCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C22H24N2O2/c25-20-13-7-5-11-18(20)21-23-19-12-6-4-10-17(19)22(26)24(21)15-14-16-8-2-1-3-9-16/h1-3,5,7-9,11,13,17,19,25H,4,6,10,12,14-15H2

>  <InChI Key>
CVVOQWRQKUEKTG-UHFFFAOYSA-N

