
 CHEMBL343622

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.6913   -0.7967    2.3303 C   0  0  0  0  0
    3.5174   -0.4529    1.1017 C   0  0  0  0  0
    3.7646    1.0510    0.9937 C   0  0  0  0  0
    4.7146    1.3713   -0.1592 C   0  0  0  0  0
    5.0751    2.8526   -0.2036 C   0  0  0  0  0
    4.0732    3.6643   -0.4008 N   0  0  0  0  0
    4.3473    5.0104   -0.3503 C   0  0  0  0  0
    5.5868    5.5088   -0.4599 C   0  0  0  0  0
    6.7356    4.5807   -0.6709 C   0  0  0  0  0
    6.3987    3.2612   -0.1217 N   0  0  0  0  0
    7.4377    2.6048    0.6705 C   0  0  0  0  0
    7.3270    2.9273    2.1443 C   0  0  0  0  0
    6.6807    2.0468    3.0191 C   0  0  0  0  0
    6.4845    2.3852    4.3639 C   0  0  0  0  0
    6.9525    3.6008    4.8891 C   0  0  0  0  0
    7.6631    4.4430    4.0251 C   0  0  0  0  0
    7.8351    4.1226    2.6711 C   0  0  0  0  0
    6.7517    3.9329    6.3181 C   0  0  0  0  0
    7.3449    3.0495    7.2582 C   0  0  0  0  0
    7.2258    3.2288    8.6370 C   0  0  0  0  0
    6.5123    4.3098    9.1225 C   0  0  0  0  0
    5.9218    5.1974    8.2251 C   0  0  0  0  0
    6.0151    5.0401    6.8165 C   0  0  0  0  0
    5.2806    6.0811    5.9677 C   0  0  0  0  0
    4.6255    6.9740    6.6011 O   0  0  0  0  0
    5.3636    6.0294    4.7041 O   0  0  0  0  0
    7.1494    4.4107   -2.1396 C   0  0  0  0  0
    6.2060    4.2549   -3.1727 C   0  0  0  0  0
    6.6109    4.0909   -4.4993 C   0  0  0  0  0
    7.9654    4.0621   -4.8158 C   0  0  0  0  0
    8.9158    4.1973   -3.8066 C   0  0  0  0  0
    8.5125    4.3703   -2.4795 C   0  0  0  0  0
    5.9867    6.9143   -0.2947 C   0  0  0  0  0
    6.9212    7.4178   -0.9044 O   0  0  0  0  0
    5.3546    7.4498    0.7705 O   0  0  0  0  0
    5.9901    8.5685    1.4019 C   0  0  0  0  0
    7.1276    8.0774    2.2795 C   0  0  0  0  0
    2.9382    6.0154   -0.2423 Cl  0  0  0  0  0
    2.4885   -1.8718    2.3612 H   0  0  0  0  0
    1.7331   -0.2682    2.3228 H   0  0  0  0  0
    3.2264   -0.5271    3.2468 H   0  0  0  0  0
    2.9964   -0.8044    0.2035 H   0  0  0  0  0
    4.4717   -0.9898    1.1544 H   0  0  0  0  0
    4.1700    1.4326    1.9351 H   0  0  0  0  0
    2.8090    1.5688    0.8460 H   0  0  0  0  0
    4.2296    1.1242   -1.1120 H   0  0  0  0  0
    5.6126    0.7533   -0.1009 H   0  0  0  0  0
    7.5988    4.9871   -0.1288 H   0  0  0  0  0
    8.4347    2.9070    0.3228 H   0  0  0  0  0
    7.4245    1.5200    0.5245 H   0  0  0  0  0
    6.2931    1.0981    2.6605 H   0  0  0  0  0
    5.9335    1.7018    5.0059 H   0  0  0  0  0
    8.0254    5.4002    4.3964 H   0  0  0  0  0
    8.3449    4.8443    2.0405 H   0  0  0  0  0
    7.9182    2.1969    6.8986 H   0  0  0  0  0
    7.6884    2.5259    9.3215 H   0  0  0  0  0
    6.4036    4.4722   10.1900 H   0  0  0  0  0
    5.3575    6.0424    8.6228 H   0  0  0  0  0
    5.1392    4.2584   -2.9591 H   0  0  0  0  0
    5.8633    3.9857   -5.2813 H   0  0  0  0  0
    8.2787    3.9351   -5.8482 H   0  0  0  0  0
    9.9739    4.1731   -4.0523 H   0  0  0  0  0
    9.2733    4.4808   -1.7101 H   0  0  0  0  0
    5.2331    9.0637    2.0180 H   0  0  0  0  0
    6.3396    9.2946    0.6594 H   0  0  0  0  0
    6.7797    7.2819    2.9422 H   0  0  0  0  0
    7.5397    8.8887    2.8844 H   0  0  0  0  0
    7.9339    7.6482    1.6757 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  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 46  1  0  0  0
  4 47  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 16 53  1  0  0  0
 17 54  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 55  1  0  0  0
 20 21  2  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 30  2  0  0  0
 29 60  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  2  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
M  CHG  1  26  -1
M  END

>  <Chemical Name>
CHEMBL343622

>  <PubChem CID>
91928660

>  <Formula>
C31H30ClN2O4-

>  <Molecular Weight>
530.041000

>  <IUPAC Name>
2-[4-[(2-butyl-6-chloro-5-ethoxycarbonyl-4-phenyl-4H-pyrimidin-3-yl)methyl]phenyl]benzoate

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC1=NC(=C(C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)[O-])C4=CC=CC=C4)C(=O)OCC)Cl

>  <Isomeric SMILES>
CCCCC1=NC(=C(C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C(=O)[O-])C4=CC=CC=C4)C(=O)OCC)Cl

>  <InChI Std. ID>
InChI=1S/C31H31ClN2O4/c1-3-5-15-26-33-29(32)27(31(37)38-4-2)28(23-11-7-6-8-12-23)34(26)20-21-16-18-22(19-17-21)24-13-9-10-14-25(24)30(35)36/h6-14,16-19,28H,3-5,15,20H2,1-2H3,(H,35,36)/p-1

>  <InChI Key>
CXBDONQYBUGBPV-UHFFFAOYSA-M

