
 CHEMBL3729222

 58 61  0  0  0  0  0  0  0  0999 V2000
    1.4249    0.4985   -1.8691 C   0  0  0  0  0
    2.0447    1.1661   -0.6406 C   0  0  0  0  0
    1.1145    1.1434    0.5615 C   0  0  0  0  0
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    0.5776   -0.0538    1.0662 C   0  0  0  0  0
   -1.6637    1.1796    4.1382 Cl  0  0  0  0  0
    3.2808    0.4992   -0.2975 N   0  0  0  0  0
    4.5004    1.1064   -0.1692 C   0  0  0  0  0
    4.6634    2.3708   -0.4242 N   0  0  0  0  0
    5.9219    2.9060   -0.3047 C   0  0  0  0  0
    7.0298    2.2029   -0.0009 C   0  0  0  0  0
    8.4208    2.7649    0.0747 C   0  0  0  0  0
    8.4419    4.1248   -0.4789 N   0  0  0  0  0
    7.3323    4.9784   -0.0603 C   0  0  0  0  0
    6.0101    4.3946   -0.5559 C   0  0  0  0  0
    9.3842    4.6293   -1.3659 C   0  0  0  0  0
    9.3030    5.7785   -1.8112 O   0  0  0  0  0
   10.5252    3.7231   -1.8290 C   0  0  0  0  0
   11.4775    3.5663   -0.7846 O   0  0  0  0  0
   12.6346    2.9138   -1.1153 C   0  0  0  0  0
   13.6973    3.0996   -0.2254 C   0  0  0  0  0
   14.9196    2.4527   -0.4299 C   0  0  0  0  0
   15.0764    1.6092   -1.5259 C   0  0  0  0  0
   14.0268    1.4204   -2.4220 C   0  0  0  0  0
   12.8061    2.0741   -2.2184 C   0  0  0  0  0
   16.5677    0.7874   -1.7712 Cl  0  0  0  0  0
    6.8682    0.7520    0.2559 C   0  0  0  0  0
    7.8530    0.0449    0.4563 O   0  0  0  0  0
    5.5595    0.3273    0.2491 N   0  0  0  0  0
    5.3219   -1.0599    0.3836 O   0  0  0  0  0
    5.2547   -1.3802    1.7724 C   0  0  0  0  0
    2.1007    0.5739   -2.7284 H   0  0  0  0  0
    0.4791    0.9813   -2.1394 H   0  0  0  0  0
    1.2241   -0.5664   -1.7084 H   0  0  0  0  0
    2.2328    2.2104   -0.9185 H   0  0  0  0  0
    1.1983    3.2917    0.8481 H   0  0  0  0  0
   -0.3224    3.3047    2.7854 H   0  0  0  0  0
   -0.6888   -0.9757    2.5461 H   0  0  0  0  0
    0.8205   -1.0077    0.6042 H   0  0  0  0  0
    3.2485   -0.4944   -0.1097 H   0  0  0  0  0
    8.7369    2.8362    1.1219 H   0  0  0  0  0
    9.1270    2.1184   -0.4464 H   0  0  0  0  0
    7.4433    6.0035   -0.4274 H   0  0  0  0  0
    7.3477    5.0255    1.0359 H   0  0  0  0  0
    5.9095    4.5681   -1.6348 H   0  0  0  0  0
    5.1818    4.9141   -0.0599 H   0  0  0  0  0
   10.9896    4.2057   -2.6991 H   0  0  0  0  0
   10.1093    2.7635   -2.1523 H   0  0  0  0  0
   13.5752    3.7568    0.6332 H   0  0  0  0  0
   15.7364    2.6065    0.2701 H   0  0  0  0  0
   14.1464    0.7590   -3.2763 H   0  0  0  0  0
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    6.2329   -1.2563    2.2460 H   0  0  0  0  0
    4.9556   -2.4280    1.8642 H   0  0  0  0  0
    4.5069   -0.7616    2.2792 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
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 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3729222

>  <PubChem CID>
127036527

>  <Formula>
C24H24Cl2N4O4

>  <Molecular Weight>
503.380000

>  <IUPAC Name>
6-[2-(4-chlorophenoxy)acetyl]-2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-3-methoxy-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)Cl)NC2=NC3=C(CN(CC3)C(=O)COC4=CC=C(C=C4)Cl)C(=O)N2OC

>  <Isomeric SMILES>
C[C@H](C1=CC=C(C=C1)Cl)NC2=NC3=C(CN(CC3)C(=O)COC4=CC=C(C=C4)Cl)C(=O)N2OC

>  <InChI Std. ID>
InChI=1S/C24H24Cl2N4O4/c1-15(16-3-5-17(25)6-4-16)27-24-28-21-11-12-29(13-20(21)23(32)30(24)33-2)22(31)14-34-19-9-7-18(26)8-10-19/h3-10,15H,11-14H2,1-2H3,(H,27,28)/t15-/m1/s1

>  <InChI Key>
JAICWKJMHDECAE-OAHLLOKOSA-N

