
 CHEMBL61598

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.0775    6.5595   -1.8037 C   0  0  0  0  0
    2.4074    6.4876   -2.5101 C   0  0  0  0  0
    2.6804    7.2567   -3.4239 O   0  0  0  0  0
    3.2145    5.4892   -1.9912 N   0  0  0  0  0
    4.5155    5.1350   -2.4076 C   0  0  0  0  0
    5.1615    4.1146   -1.6924 C   0  0  0  0  0
    6.4569    3.7207   -2.0412 C   0  0  0  0  0
    7.1111    4.3259   -3.1043 C   0  0  0  0  0
    6.4776    5.3372   -3.8275 C   0  0  0  0  0
    5.1830    5.7390   -3.4770 C   0  0  0  0  0
    8.4806    3.8887   -3.4344 C   0  0  0  0  0
    9.0897    4.4513   -4.3414 O   0  0  0  0  0
    9.0108    2.8528   -2.6664 N   0  0  0  0  0
    8.3711    2.2876   -1.5768 C   0  0  0  0  0
    8.8687    1.4353   -0.8433 O   0  0  0  0  0
    7.1035    2.7257   -1.3131 N   0  0  0  0  0
   10.3727    2.4151   -2.9721 C   0  0  0  0  0
   11.4280    3.3089   -2.2886 C   0  0  0  0  0
   12.8130    2.9478   -2.6185 N   0  0  0  0  0
   13.1302    3.0867   -4.0447 C   0  0  0  0  0
   14.6447    3.2496   -4.0759 C   0  0  0  0  0
   15.3982    1.9294   -3.9007 C   0  0  0  0  0
   16.8979    2.1904   -3.7961 C   0  0  0  0  0
   17.2492    3.2392   -2.7634 C   0  0  0  0  0
   16.2883    4.1823   -2.3412 C   0  0  0  0  0
   14.8803    4.1793   -2.8862 C   0  0  0  0  0
   13.7992    3.7566   -1.8733 C   0  0  0  0  0
   16.6513    5.1656   -1.4085 C   0  0  0  0  0
   17.9515    5.2295   -0.9152 C   0  0  0  0  0
   18.9079    4.3099   -1.3433 C   0  0  0  0  0
   18.5650    3.3108   -2.2584 C   0  0  0  0  0
   19.4528    2.3879   -2.7511 O   0  0  0  0  0
   20.6060    2.1313   -1.9587 C   0  0  0  0  0
    0.5503    5.6067   -1.9038 H   0  0  0  0  0
    0.4653    7.3475   -2.2515 H   0  0  0  0  0
    1.2301    6.7916   -0.7457 H   0  0  0  0  0
    2.8333    4.9651   -1.2135 H   0  0  0  0  0
    4.6619    3.6320   -0.8573 H   0  0  0  0  0
    6.9828    5.8199   -4.6619 H   0  0  0  0  0
    4.7253    6.5301   -4.0649 H   0  0  0  0  0
    6.6564    2.2856   -0.5194 H   0  0  0  0  0
   10.4970    2.4366   -4.0610 H   0  0  0  0  0
   10.5066    1.3739   -2.6544 H   0  0  0  0  0
   11.2897    3.2213   -1.2033 H   0  0  0  0  0
   11.2407    4.3606   -2.5401 H   0  0  0  0  0
   12.6599    3.9831   -4.4700 H   0  0  0  0  0
   12.8035    2.2150   -4.6202 H   0  0  0  0  0
   14.9630    3.7240   -5.0127 H   0  0  0  0  0
   15.1990    1.2665   -4.7507 H   0  0  0  0  0
   15.0605    1.3977   -3.0020 H   0  0  0  0  0
   17.2822    2.5241   -4.7680 H   0  0  0  0  0
   17.3859    1.2393   -3.5527 H   0  0  0  0  0
   14.6500    5.1999   -3.2272 H   0  0  0  0  0
   14.2127    3.1419   -1.0650 H   0  0  0  0  0
   13.3597    4.6513   -1.4136 H   0  0  0  0  0
   15.9232    5.9018   -1.0748 H   0  0  0  0  0
   18.2261    6.0074   -0.2070 H   0  0  0  0  0
   19.9184    4.4099   -0.9613 H   0  0  0  0  0
   21.3171    2.9613   -2.0225 H   0  0  0  0  0
   21.0975    1.2415   -2.3649 H   0  0  0  0  0
   20.3388    1.9178   -0.9178 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 16  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
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 18 19  1  0  0  0
 18 44  1  0  0  0
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 19 20  1  0  0  0
 19 27  1  0  0  0
 20 21  1  0  0  0
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 20 47  1  0  0  0
 21 22  1  0  0  0
 21 26  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
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 23 52  1  0  0  0
 24 31  1  0  0  0
 24 25  2  0  0  0
 25 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  2  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL61598

>  <PubChem CID>
10527466

>  <Formula>
C25H28N4O4

>  <Molecular Weight>
448.523000

>  <IUPAC Name>
N-[3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-2,4-dioxo-1H-quinazolin-7-yl]acetamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(=O)NC1=CC2=C(C=C1)C(=O)N(C(=O)N2)CCN3CC4CCC5=C(C4C3)C=CC=C5OC

>  <Isomeric SMILES>
CC(=O)NC1=CC2=C(C=C1)C(=O)N(C(=O)N2)CCN3C[C@@H]4CCC5=C([C@@H]4C3)C=CC=C5OC

>  <InChI Std. ID>
InChI=1S/C25H28N4O4/c1-15(30)26-17-7-9-20-22(12-17)27-25(32)29(24(20)31)11-10-28-13-16-6-8-19-18(21(16)14-28)4-3-5-23(19)33-2/h3-5,7,9,12,16,21H,6,8,10-11,13-14H2,1-2H3,(H,26,30)(H,27,32)/t16-,21+/m0/s1

>  <InChI Key>
CDHRNZXTVNDRBC-HRAATJIYSA-N

