
 SCHEMBL448660

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.3659    0.6084   -1.1726 C   0  0  0  0  0
    2.8778    0.8586   -1.2951 C   0  0  0  0  0
    3.0773    2.0634   -2.2265 C   0  0  0  0  0
    3.5332    1.0689    0.1010 C   0  0  0  0  0
    3.3736   -0.1552    1.0046 C   0  0  0  0  0
    4.1692   -1.3066    0.8748 C   0  0  0  0  0
    3.9589   -2.4182    1.6986 C   0  0  0  0  0
    2.9346   -2.4015    2.6416 C   0  0  0  0  0
    2.1270   -1.2778    2.7804 C   0  0  0  0  0
    2.3519   -0.1591    1.9740 C   0  0  0  0  0
    2.6571   -3.7815    3.6306 Cl  0  0  0  0  0
    4.9406    1.4099   -0.0239 N   0  0  0  0  0
    5.4296    2.6903   -0.0389 C   0  0  0  0  0
    4.6381    3.7105    0.1140 N   0  0  0  0  0
    5.1781    4.9684    0.0467 C   0  0  0  0  0
    6.4937    5.2266   -0.0231 C   0  0  0  0  0
    7.0989    6.5906   -0.1241 C   0  0  0  0  0
    6.0649    7.5961   -0.3975 N   0  0  0  0  0
    4.8315    7.4374    0.3770 C   0  0  0  0  0
    4.1757    6.0967    0.0496 C   0  0  0  0  0
    6.4763    8.7612   -1.0421 C   0  0  0  0  0
    7.6536    8.9659   -1.3369 O   0  0  0  0  0
    5.4975    9.8133   -1.4208 C   0  0  0  0  0
    5.8997   11.1486   -1.3174 C   0  0  0  0  0
    5.0426   12.1842   -1.7039 C   0  0  0  0  0
    3.7631   11.8947   -2.1997 C   0  0  0  0  0
    3.3735   10.5523   -2.3329 C   0  0  0  0  0
    4.2469    9.5177   -1.9697 C   0  0  0  0  0
    2.8759   12.9486   -2.5683 N   0  0  0  0  0
    1.5543   12.8377   -2.9483 C   0  0  0  0  0
    1.1139   14.1180   -3.1887 C   0  0  0  0  0
    2.1136   15.0207   -2.9789 N   0  0  0  0  0
    3.1510   14.3002   -2.6118 C   0  0  0  0  0
    7.4194    4.0716   -0.0640 C   0  0  0  0  0
    8.6330    4.2382    0.0330 O   0  0  0  0  0
    6.7827    2.8653   -0.2432 N   0  0  0  0  0
    7.5836    1.7013   -0.2967 O   0  0  0  0  0
    8.0835    1.5545   -1.6261 C   0  0  0  0  0
    1.1537   -0.3368   -0.6647 H   0  0  0  0  0
    0.8947    0.5532   -2.1598 H   0  0  0  0  0
    0.8769    1.4152   -0.6143 H   0  0  0  0  0
    3.3282   -0.0149   -1.7836 H   0  0  0  0  0
    2.6959    2.9843   -1.7714 H   0  0  0  0  0
    2.5457    1.9184   -3.1732 H   0  0  0  0  0
    4.1327    2.2084   -2.4752 H   0  0  0  0  0
    3.0159    1.8991    0.6000 H   0  0  0  0  0
    4.9616   -1.3598    0.1326 H   0  0  0  0  0
    4.5924   -3.2950    1.5936 H   0  0  0  0  0
    1.3185   -1.2652    3.5066 H   0  0  0  0  0
    1.7049    0.7081    2.0922 H   0  0  0  0  0
    5.6163    0.6731   -0.1735 H   0  0  0  0  0
    7.5853    6.8638    0.8197 H   0  0  0  0  0
    7.8512    6.6163   -0.9194 H   0  0  0  0  0
    4.1263    8.2546    0.2229 H   0  0  0  0  0
    5.1095    7.4753    1.4382 H   0  0  0  0  0
    3.7150    6.1423   -0.9463 H   0  0  0  0  0
    3.3754    5.8982    0.7717 H   0  0  0  0  0
    6.8950   11.3878   -0.9444 H   0  0  0  0  0
    5.4129   13.1987   -1.5964 H   0  0  0  0  0
    2.4073   10.2706   -2.7424 H   0  0  0  0  0
    3.9444    8.4870   -2.1330 H   0  0  0  0  0
    1.0277   11.8981   -3.0008 H   0  0  0  0  0
    0.1256   14.4335   -3.4980 H   0  0  0  0  0
    4.1213   14.7163   -2.3824 H   0  0  0  0  0
    8.7909    2.3543   -1.8664 H   0  0  0  0  0
    7.2620    1.5459   -2.3499 H   0  0  0  0  0
    8.6111    0.5991   -1.6874 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  8  2  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
 10 50  1  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 34  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  2  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 32  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 33 64  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 37  1  0  0  0
 37 38  1  0  0  0
 38 65  1  0  0  0
 38 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL448660

>  <PubChem CID>
66689033

>  <Formula>
C28H29ClN6O3

>  <Molecular Weight>
533.029000

>  <IUPAC Name>
2-[[(1S)-1-(4-chlorophenyl)-2-methylpropyl]amino]-6-(4-imidazol-1-ylbenzoyl)-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(C1=CC=C(C=C1)Cl)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)N5C=CN=C5)C(=O)N2OC

>  <Isomeric SMILES>
CC(C)[C@@H](C1=CC=C(C=C1)Cl)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)N5C=CN=C5)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C28H29ClN6O3/c1-18(2)25(19-4-8-21(29)9-5-19)32-28-31-24-12-14-33(16-23(24)27(37)35(28)38-3)26(36)20-6-10-22(11-7-20)34-15-13-30-17-34/h4-11,13,15,17-18,25H,12,14,16H2,1-3H3,(H,31,32)/t25-/m0/s1

>  <InChI Key>
CQMGWYKAOYFMGL-VWLOTQADSA-N

