
 CHEMBL145564

 67 70  0  0  0  0  0  0  0  0999 V2000
    0.9663    0.4321   -1.5565 C   0  0  0  0  0
    2.2403    0.4166   -0.7263 C   0  0  0  0  0
    3.0185    1.7203   -0.8882 C   0  0  0  0  0
    4.1484    1.8371    0.1379 C   0  0  0  0  0
    4.8602    3.1872   -0.0137 C   0  0  0  0  0
    4.0967    4.1869    0.2795 N   0  0  0  0  0
    4.5689    5.5733    0.1621 C   0  0  0  0  0
    5.9220    5.6777   -0.4852 C   0  0  0  0  0
    6.6798    4.5885   -0.6837 C   0  0  0  0  0
    6.1941    3.2935   -0.4408 N   0  0  0  0  0
    6.9833    2.0811   -0.7344 C   0  0  0  0  0
    6.7044    1.4858   -2.1047 C   0  0  0  0  0
    6.6493    2.2766   -3.2596 C   0  0  0  0  0
    6.4872    1.6989   -4.5222 C   0  0  0  0  0
    6.3803    0.3100   -4.6789 C   0  0  0  0  0
    6.4292   -0.4831   -3.5240 C   0  0  0  0  0
    6.5887    0.0953   -2.2563 C   0  0  0  0  0
    6.2853   -0.2766   -6.0309 C   0  0  0  0  0
    7.3781   -0.0695   -6.9057 C   0  0  0  0  0
    7.3903   -0.5743   -8.2064 C   0  0  0  0  0
    6.3082   -1.3077   -8.6686 C   0  0  0  0  0
    5.2210   -1.5362   -7.8260 C   0  0  0  0  0
    5.1868   -1.0297   -6.5075 C   0  0  0  0  0
    3.9938   -1.3065   -5.7112 C   0  0  0  0  0
    3.2077   -2.3872   -5.8933 N   0  0  0  0  0
    2.2755   -2.1636   -4.9589 N   0  0  0  0  0
    2.4229   -1.0539   -4.2365 N   0  0  0  0  0
    3.5180   -0.4828   -4.7187 N   0  0  0  0  0
    8.3179    4.7316   -1.2430 Cl  0  0  0  0  0
    6.3428    7.0102   -0.9565 C   0  0  0  0  0
    6.4082    8.0057   -0.2553 O   0  0  0  0  0
    6.4506    6.9623   -2.3106 O   0  0  0  0  0
    6.5740    8.2176   -2.9886 C   0  0  0  0  0
    5.1934    8.6866   -3.4086 C   0  0  0  0  0
    3.4847    6.3059   -0.6484 C   0  0  0  0  0
    4.6047    6.1311    1.5953 C   0  0  0  0  0
    0.4837   -0.5496   -1.5328 H   0  0  0  0  0
    1.1731    0.6920   -2.5983 H   0  0  0  0  0
    0.2572    1.1680   -1.1636 H   0  0  0  0  0
    2.8705   -0.4267   -1.0314 H   0  0  0  0  0
    1.9738    0.2601    0.3254 H   0  0  0  0  0
    2.3313    2.5690   -0.7826 H   0  0  0  0  0
    3.4313    1.7810   -1.9028 H   0  0  0  0  0
    4.8169    0.9825    0.0540 H   0  0  0  0  0
    3.7281    1.8039    1.1517 H   0  0  0  0  0
    6.8081    1.3364    0.0509 H   0  0  0  0  0
    8.0626    2.2548   -0.6574 H   0  0  0  0  0
    6.7403    3.3573   -3.2085 H   0  0  0  0  0
    6.4553    2.3506   -5.3938 H   0  0  0  0  0
    6.3521   -1.5657   -3.6027 H   0  0  0  0  0
    6.6296   -0.5604   -1.3887 H   0  0  0  0  0
    8.2450    0.4949   -6.5624 H   0  0  0  0  0
    8.2454   -0.3937   -8.8525 H   0  0  0  0  0
    6.3049   -1.7028   -9.6810 H   0  0  0  0  0
    4.3793   -2.1116   -8.2105 H   0  0  0  0  0
    1.4973   -2.7987   -4.8062 H   0  0  0  0  0
    7.1924    8.0466   -3.8760 H   0  0  0  0  0
    7.0825    8.9683   -2.3740 H   0  0  0  0  0
    4.6968    7.9226   -4.0168 H   0  0  0  0  0
    5.2522    9.6136   -3.9849 H   0  0  0  0  0
    4.5575    8.8563   -2.5339 H   0  0  0  0  0
    3.4558    5.9481   -1.6846 H   0  0  0  0  0
    3.6462    7.3891   -0.6666 H   0  0  0  0  0
    2.4897    6.1334   -0.2204 H   0  0  0  0  0
    5.3569    5.6137    2.2032 H   0  0  0  0  0
    3.6383    5.9921    2.0949 H   0  0  0  0  0
    4.8324    7.2017    1.6175 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4  5  1  0  0  0
  4 44  1  0  0  0
  4 45  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
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 17 51  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 20 21  2  0  0  0
 20 53  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
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL145564

>  <PubChem CID>
10006413

>  <Formula>
C27H31ClN6O2

>  <Molecular Weight>
507.035000

>  <IUPAC Name>
ethyl 2-butyl-6-chloro-4,4-dimethyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-5-carboxylate

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCC1=NC(C(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)Cl)C(=O)OCC)(C)C

>  <Isomeric SMILES>
CCCCC1=NC(C(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)Cl)C(=O)OCC)(C)C

>  <InChI Std. ID>
InChI=1S/C27H31ClN6O2/c1-5-7-12-22-29-27(3,4)23(26(35)36-6-2)24(28)34(22)17-18-13-15-19(16-14-18)20-10-8-9-11-21(20)25-30-32-33-31-25/h8-11,13-16H,5-7,12,17H2,1-4H3,(H,30,31,32,33)

>  <InChI Key>
DGKMIANMJJJSJY-UHFFFAOYSA-N

