
 MLS000557830

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.3836    0.0683    2.2004 C   0  0  0  0  0
    2.7740    0.0672    1.6376 C   0  0  0  0  0
    3.8900    0.0032    2.4767 C   0  0  0  0  0
    5.1813    0.0076    1.9420 C   0  0  0  0  0
    5.3842    0.0778    0.5561 C   0  0  0  0  0
    4.2615    0.1574   -0.2795 C   0  0  0  0  0
    2.9706    0.1540    0.2557 C   0  0  0  0  0
    6.7755    0.0661   -0.0499 C   0  0  0  0  0
    7.5871    1.3050    0.3559 C   0  0  0  0  0
    8.9581    1.2696   -0.2636 C   0  0  0  0  0
    9.5527    2.4612   -0.5042 N   0  0  0  0  0
   10.7917    2.4739   -1.0348 C   0  0  0  0  0
   11.4583    1.3373   -1.3103 N   0  0  0  0  0
   10.8445    0.1616   -1.0579 C   0  0  0  0  0
    9.5811    0.0729   -0.5337 C   0  0  0  0  0
    8.9308   -1.2221   -0.2848 C   0  0  0  0  0
    9.5388   -2.2631   -0.5100 O   0  0  0  0  0
    7.5394   -1.2145    0.3095 C   0  0  0  0  0
   11.4081    3.6988   -1.2961 N   0  0  0  0  0
   10.4913    4.8269   -1.4456 C   0  0  0  0  0
   11.2705    6.1428   -1.3959 C   0  0  0  0  0
   12.4251    6.1486   -2.3617 C   0  0  0  0  0
   12.9499    7.3625   -2.8272 C   0  0  0  0  0
   14.0415    7.3727   -3.6938 C   0  0  0  0  0
   14.6258    6.1731   -4.0917 C   0  0  0  0  0
   14.1181    4.9618   -3.6218 C   0  0  0  0  0
   13.0180    4.9350   -2.7489 C   0  0  0  0  0
   12.4808    3.5921   -2.2882 C   0  0  0  0  0
    1.3856   -0.1527    3.2727 H   0  0  0  0  0
    0.7746   -0.6961    1.7071 H   0  0  0  0  0
    0.9197    1.0485    2.0540 H   0  0  0  0  0
    3.7634   -0.0552    3.5555 H   0  0  0  0  0
    6.0236   -0.0485    2.6275 H   0  0  0  0  0
    4.3769    0.2201   -1.3597 H   0  0  0  0  0
    2.1160    0.2158   -0.4149 H   0  0  0  0  0
    6.6732    0.0855   -1.1458 H   0  0  0  0  0
    7.7077    1.3637    1.4447 H   0  0  0  0  0
    7.0642    2.2157    0.0378 H   0  0  0  0  0
   11.4249   -0.7245   -1.3021 H   0  0  0  0  0
    6.9987   -2.0847   -0.0822 H   0  0  0  0  0
    7.6457   -1.3420    1.3929 H   0  0  0  0  0
    9.7507    4.8650   -0.6375 H   0  0  0  0  0
    9.9471    4.7444   -2.3959 H   0  0  0  0  0
   11.6696    6.3013   -0.3861 H   0  0  0  0  0
   10.5850    6.9685   -1.6199 H   0  0  0  0  0
   12.5088    8.3063   -2.5159 H   0  0  0  0  0
   14.4396    8.3170   -4.0557 H   0  0  0  0  0
   15.4786    6.1802   -4.7659 H   0  0  0  0  0
   14.5861    4.0320   -3.9397 H   0  0  0  0  0
   12.1200    3.0691   -3.1850 H   0  0  0  0  0
   13.3204    3.0292   -1.8592 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7 35  1  0  0  0
  8 18  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 14 15  2  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
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 19 20  1  0  0  0
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 22 27  1  0  0  0
 23 24  1  0  0  0
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M  END

>  <Chemical Name>
MLS000557830

>  <PubChem CID>
4563710

>  <Formula>
C24H23N3O

>  <Molecular Weight>
369.468000

>  <IUPAC Name>
2-(3,4-dihydro-1H-isoquinolin-2-yl)-7-(4-methylphenyl)-7,8-dihydro-6H-quinazolin-5-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2CC3=NC(=NC=C3C(=O)C2)N4CCC5=CC=CC=C5C4

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2CC3=NC(=NC=C3C(=O)C2)N4CCC5=CC=CC=C5C4

>  <InChI Std. ID>
InChI=1S/C24H23N3O/c1-16-6-8-18(9-7-16)20-12-22-21(23(28)13-20)14-25-24(26-22)27-11-10-17-4-2-3-5-19(17)15-27/h2-9,14,20H,10-13,15H2,1H3

>  <InChI Key>
AEKWYFFLXFCONP-UHFFFAOYSA-N

