
 SCHEMBL450759

 60 63  0  0  0  0  0  0  0  0999 V2000
    3.0906    1.9733   -0.5999 C   0  0  0  0  0
    3.1841    1.5021    0.8553 C   0  0  0  0  0
    2.0694    0.4810    1.2193 C   0  0  0  0  0
    2.2412   -0.1138    2.6343 C   0  0  0  0  0
    1.9761    0.9060    3.7392 C   0  0  0  0  0
    0.5962    1.5410    3.5952 C   0  0  0  0  0
    0.3651    2.1143    2.1996 C   0  0  0  0  0
    0.6540    1.0821    1.1093 C   0  0  0  0  0
    4.4865    0.8874    1.0483 N   0  0  0  0  0
    5.6362    1.6020    1.2637 C   0  0  0  0  0
    5.6027    2.8589    1.5980 N   0  0  0  0  0
    6.7937    3.5228    1.7494 C   0  0  0  0  0
    7.9999    2.9282    1.6999 C   0  0  0  0  0
    9.3057    3.6477    1.7892 C   0  0  0  0  0
    9.0989    5.0598    1.4484 N   0  0  0  0  0
    8.0304    5.6943    2.2213 C   0  0  0  0  0
    6.6812    5.0229    1.9339 C   0  0  0  0  0
    9.4286    5.6269    0.2133 C   0  0  0  0  0
    8.8832    6.6424   -0.2163 O   0  0  0  0  0
   10.4658    4.9975   -0.6456 C   0  0  0  0  0
   11.6774    4.5301   -0.1212 C   0  0  0  0  0
   12.6120    3.9173   -0.9606 C   0  0  0  0  0
   12.3572    3.8180   -2.3284 C   0  0  0  0  0
   11.1796    4.3342   -2.8675 C   0  0  0  0  0
   10.2336    4.9258   -2.0262 C   0  0  0  0  0
   13.5090    3.0621   -3.3582 Cl  0  0  0  0  0
    8.0476    1.4721    1.4452 C   0  0  0  0  0
    9.1111    0.8600    1.5194 O   0  0  0  0  0
    6.8328    0.9407    1.0915 N   0  0  0  0  0
    6.7738   -0.4428    0.8147 O   0  0  0  0  0
    7.0885   -0.6418   -0.5632 C   0  0  0  0  0
    3.9635    2.5742   -0.8797 H   0  0  0  0  0
    2.2072    2.5970   -0.7624 H   0  0  0  0  0
    3.0463    1.1234   -1.2898 H   0  0  0  0  0
    3.0994    2.3792    1.5054 H   0  0  0  0  0
    2.1354   -0.3542    0.5078 H   0  0  0  0  0
    3.2394   -0.5463    2.7639 H   0  0  0  0  0
    1.5371   -0.9486    2.7504 H   0  0  0  0  0
    2.0498    0.4129    4.7154 H   0  0  0  0  0
    2.7466    1.6855    3.7238 H   0  0  0  0  0
   -0.1703    0.7841    3.8030 H   0  0  0  0  0
    0.4733    2.3307    4.3448 H   0  0  0  0  0
   -0.6731    2.4545    2.1138 H   0  0  0  0  0
    0.9946    3.0001    2.0565 H   0  0  0  0  0
   -0.0792    0.2693    1.1949 H   0  0  0  0  0
    0.4885    1.5290    0.1241 H   0  0  0  0  0
    4.6178   -0.0539    0.6965 H   0  0  0  0  0
    9.6951    3.6014    2.8124 H   0  0  0  0  0
   10.0280    3.1777    1.1254 H   0  0  0  0  0
    7.9698    6.7662    2.0036 H   0  0  0  0  0
    8.2872    5.5960    3.2832 H   0  0  0  0  0
    6.2555    5.4461    1.0149 H   0  0  0  0  0
    5.9849    5.2542    2.7491 H   0  0  0  0  0
   11.8962    4.6288    0.9392 H   0  0  0  0  0
   13.5352    3.5231   -0.5431 H   0  0  0  0  0
   10.9924    4.2805   -3.9368 H   0  0  0  0  0
    9.3164    5.3335   -2.4474 H   0  0  0  0  0
    6.8171   -1.6669   -0.8285 H   0  0  0  0  0
    8.1606   -0.5079   -0.7325 H   0  0  0  0  0
    6.5172    0.0413   -1.2012 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  9  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 47  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 27  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 48  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 50  1  0  0  0
 16 51  1  0  0  0
 17 52  1  0  0  0
 17 53  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 55  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 57  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL450759

>  <PubChem CID>
66689699

>  <Formula>
C23H29ClN4O3

>  <Molecular Weight>
444.960000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1CCCCC1)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)Cl)C(=O)N2OC

>  <Isomeric SMILES>
C[C@@H](C1CCCCC1)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)Cl)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C23H29ClN4O3/c1-15(16-6-4-3-5-7-16)25-23-26-20-12-13-27(14-19(20)22(30)28(23)31-2)21(29)17-8-10-18(24)11-9-17/h8-11,15-16H,3-7,12-14H2,1-2H3,(H,25,26)/t15-/m0/s1

>  <InChI Key>
BSLCHRBQEGZFJB-HNNXBMFYSA-N

