
 CHEMBL392688

 67 70  0  0  0  0  0  0  0  0999 V2000
    2.1122    8.7236   -5.4274 C   0  0  0  0  0
    1.1306    8.2018   -4.3881 C   0  0  0  0  0
    1.8401    7.6758   -3.1671 C   0  0  0  0  0
    2.1202    8.5203   -2.0851 C   0  0  0  0  0
    2.8243    8.0456   -0.9750 C   0  0  0  0  0
    3.2660    6.7179   -0.9319 C   0  0  0  0  0
    2.9792    5.8727   -2.0144 C   0  0  0  0  0
    2.2741    6.3463   -3.1211 C   0  0  0  0  0
    4.1010    6.2050    0.2221 C   0  0  0  0  0
    5.4811    5.9500   -0.2014 N   0  0  0  0  0
    6.1924    5.0310    0.6822 C   0  0  0  0  0
    7.4987    4.5991   -0.0136 C   0  0  0  0  0
    8.3007    5.7601   -0.5673 C   0  0  0  0  0
    7.7059    6.9606   -0.6483 C   0  0  0  0  0
    6.2495    7.2015   -0.3524 C   0  0  0  0  0
    8.4826    8.1378   -1.0784 C   0  0  0  0  0
    7.9193    9.2192   -1.2364 O   0  0  0  0  0
    9.8363    7.9409   -1.2486 N   0  0  0  0  0
   10.4574    6.6989   -1.2112 C   0  0  0  0  0
   11.6666    6.5832   -1.4094 O   0  0  0  0  0
    9.6342    5.5989   -0.9407 N   0  0  0  0  0
   10.2310    4.2629   -1.1489 C   0  0  0  0  0
   10.0025    3.7171   -2.5405 C   0  0  0  0  0
   10.7654    4.1414   -3.6321 C   0  0  0  0  0
   10.5285    3.6751   -4.9263 C   0  0  0  0  0
    9.5091    2.7578   -5.1588 C   0  0  0  0  0
    8.7557    2.2932   -4.0848 C   0  0  0  0  0
    9.0174    2.7606   -2.7950 C   0  0  0  0  0
    8.3121    2.2374   -1.7831 F   0  0  0  0  0
   11.7794    4.9970   -3.4606 F   0  0  0  0  0
   10.6434    9.0906   -1.6592 C   0  0  0  0  0
   10.6680    9.2355   -3.1958 C   0  0  0  0  0
   11.4299   10.4054   -3.6795 N   0  0  0  0  0
   12.8702   10.2309   -3.4751 C   0  0  0  0  0
   11.1580   10.6199   -5.1039 C   0  0  0  0  0
    1.5732    9.0962   -6.3041 H   0  0  0  0  0
    2.7964    7.9354   -5.7600 H   0  0  0  0  0
    2.7166    9.5442   -5.0261 H   0  0  0  0  0
    0.5146    7.4073   -4.8266 H   0  0  0  0  0
    0.4370    9.0003   -4.0986 H   0  0  0  0  0
    1.8074    9.5618   -2.1086 H   0  0  0  0  0
    3.0491    8.7279   -0.1589 H   0  0  0  0  0
    3.3359    4.8448   -2.0081 H   0  0  0  0  0
    2.0843    5.6758   -3.9557 H   0  0  0  0  0
    3.6263    5.2737    0.5598 H   0  0  0  0  0
    4.0591    6.8900    1.0789 H   0  0  0  0  0
    5.5978    4.1290    0.8714 H   0  0  0  0  0
    6.4025    5.4928    1.6563 H   0  0  0  0  0
    7.2342    3.9286   -0.8342 H   0  0  0  0  0
    8.0876    4.0391    0.7208 H   0  0  0  0  0
    6.1768    7.8105    0.5587 H   0  0  0  0  0
    5.8170    7.7779   -1.1784 H   0  0  0  0  0
    9.8592    3.5632   -0.3938 H   0  0  0  0  0
   11.3124    4.3065   -0.9682 H   0  0  0  0  0
   11.1494    4.0342   -5.7423 H   0  0  0  0  0
    9.3145    2.3977   -6.1656 H   0  0  0  0  0
    7.9670    1.5627   -4.2393 H   0  0  0  0  0
   11.6570    8.9679   -1.2636 H   0  0  0  0  0
   10.2330   10.0026   -1.2091 H   0  0  0  0  0
    9.6254    9.3338   -3.5274 H   0  0  0  0  0
   11.0461    8.3122   -3.6554 H   0  0  0  0  0
   13.1160   10.1825   -2.4100 H   0  0  0  0  0
   13.4205   11.0915   -3.8726 H   0  0  0  0  0
   13.2512    9.3265   -3.9630 H   0  0  0  0  0
   10.0911   10.8077   -5.2693 H   0  0  0  0  0
   11.4570    9.7613   -5.7164 H   0  0  0  0  0
   11.6888   11.5065   -5.4687 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 21  1  0  0  0
 13 14  2  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 55  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 57  1  0  0  0
 28 29  1  0  0  0
 31 32  1  0  0  0
 31 58  1  0  0  0
 31 59  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 34 62  1  0  0  0
 34 63  1  0  0  0
 34 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
 35 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL392688

>  <PubChem CID>
44435994

>  <Formula>
C27H32F2N4O2

>  <Molecular Weight>
482.576000

>  <IUPAC Name>
1-[(2,6-difluorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-6-[(4-ethylphenyl)methyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-2,4-dione

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=CC=C(C=C1)CN2CCC3=C(C2)C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)CCN(C)C

>  <Isomeric SMILES>
CCC1=CC=C(C=C1)CN2CCC3=C(C2)C(=O)N(C(=O)N3CC4=C(C=CC=C4F)F)CCN(C)C

>  <InChI Std. ID>
InChI=1S/C27H32F2N4O2/c1-4-19-8-10-20(11-9-19)16-31-13-12-25-22(17-31)26(34)32(15-14-30(2)3)27(35)33(25)18-21-23(28)6-5-7-24(21)29/h5-11H,4,12-18H2,1-3H3

>  <InChI Key>
BJQJIQFGCVMLRR-UHFFFAOYSA-N

