
 CHEMBL145276

 60 62  0  0  0  0  0  0  0  0999 V2000
    2.4041    0.0112    3.5086 C   0  0  0  0  0
    2.6702    0.3074    2.0400 C   0  0  0  0  0
    3.4146    1.6290    1.8685 C   0  0  0  0  0
    3.6848    1.9464    0.3944 C   0  0  0  0  0
    4.3915    3.2900    0.2928 C   0  0  0  0  0
    3.6280    4.3319    0.1594 N   0  0  0  0  0
    4.2059    5.5758    0.1063 C   0  0  0  0  0
    5.5139    5.7816    0.3261 C   0  0  0  0  0
    6.3599    4.6058    0.5925 C   0  0  0  0  0
    7.5251    4.7569    0.9601 O   0  0  0  0  0
    5.7567    3.3678    0.4454 N   0  0  0  0  0
    6.6460    2.2008    0.4619 C   0  0  0  0  0
    7.0286    1.7543   -0.9323 C   0  0  0  0  0
    7.5988    2.6439   -1.8522 C   0  0  0  0  0
    7.8652    2.2384   -3.1657 C   0  0  0  0  0
    7.6100    0.9248   -3.5928 C   0  0  0  0  0
    7.1274    0.0229   -2.6364 C   0  0  0  0  0
    6.8200    0.4308   -1.3337 C   0  0  0  0  0
    7.9193    0.5080   -4.9789 C   0  0  0  0  0
    9.2626    0.6900   -5.4079 C   0  0  0  0  0
    9.6883    0.3765   -6.6998 C   0  0  0  0  0
    8.7819   -0.1439   -7.6067 C   0  0  0  0  0
    7.4582   -0.3371   -7.2149 C   0  0  0  0  0
    6.9911   -0.0174   -5.9135 C   0  0  0  0  0
    5.4995   -0.2361   -5.6676 C   0  0  0  0  0
    4.7451   -0.1825   -6.6945 O   0  0  0  0  0
    5.0932   -0.5190   -4.4995 O   0  0  0  0  0
    6.1218    7.1185    0.3698 C   0  0  0  0  0
    7.0442    7.4919   -0.3312 O   0  0  0  0  0
    5.5630    7.8039    1.4037 O   0  0  0  0  0
    6.3086    8.9313    1.8765 C   0  0  0  0  0
    7.1618    8.4735    3.0448 C   0  0  0  0  0
    3.2389    6.6793   -0.2305 C   0  0  0  0  0
    1.8668   -0.9362    3.6146 H   0  0  0  0  0
    1.7959    0.7992    3.9646 H   0  0  0  0  0
    3.3414   -0.0653    4.0698 H   0  0  0  0  0
    1.7157    0.3447    1.5027 H   0  0  0  0  0
    3.2571   -0.5105    1.6081 H   0  0  0  0  0
    4.3573    1.5954    2.4278 H   0  0  0  0  0
    2.8256    2.4411    2.3136 H   0  0  0  0  0
    2.7346    2.0118   -0.1499 H   0  0  0  0  0
    4.2636    1.1528   -0.0808 H   0  0  0  0  0
    6.1616    1.3832    1.0035 H   0  0  0  0  0
    7.5667    2.4195    1.0152 H   0  0  0  0  0
    7.8253    3.6696   -1.5743 H   0  0  0  0  0
    8.2685    2.9652   -3.8667 H   0  0  0  0  0
    6.9213   -1.0057   -2.9295 H   0  0  0  0  0
    6.3806   -0.3006   -0.6603 H   0  0  0  0  0
    9.9949    1.0939   -4.7115 H   0  0  0  0  0
   10.7197    0.5441   -6.9897 H   0  0  0  0  0
    9.0872   -0.3932   -8.6172 H   0  0  0  0  0
    6.7479   -0.7380   -7.9399 H   0  0  0  0  0
    5.5893    9.6853    2.2096 H   0  0  0  0  0
    6.9220    9.3868    1.0913 H   0  0  0  0  0
    6.5316    8.0512    3.8349 H   0  0  0  0  0
    7.7398    9.3042    3.4605 H   0  0  0  0  0
    7.8516    7.6810    2.7359 H   0  0  0  0  0
    3.7294    7.5313   -0.7179 H   0  0  0  0  0
    2.7390    7.0351    0.6758 H   0  0  0  0  0
    2.4727    6.3225   -0.9256 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 23 24  2  0  0  0
 23 52  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 31 54  1  0  0  0
 32 55  1  0  0  0
 32 56  1  0  0  0
 32 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 33 60  1  0  0  0
M  CHG  1  27  -1
M  END

>  <Chemical Name>
CHEMBL145276

>  <PubChem CID>
91928662

>  <Formula>
C26H27N2O5-

>  <Molecular Weight>
447.511000

>  <IUPAC Name>
2-[4-[(2-butyl-5-ethoxycarbonyl-4-methyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzoate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C26H28N2O5/c1-4-6-11-22-27-17(3)23(26(32)33-5-2)24(29)28(22)16-18-12-14-19(15-13-18)20-9-7-8-10-21(20)25(30)31/h7-10,12-15H,4-6,11,16H2,1-3H3,(H,30,31)/p-1

>  <InChI Key>
DDDKNWUZYAJDHO-UHFFFAOYSA-M

