
 CHEMBL557736

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.2542    0.1076    0.4958 C   0  0  0  0  0
    2.7157    0.1533    0.0361 C   0  0  0  0  0
    2.8660   -0.1676   -1.4907 C   0  0  0  0  0
    2.0919    0.8071   -2.4172 C   0  0  0  0  0
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    0.8626   -1.0151   -5.5424 C   0  0  0  0  0
    1.7931   -0.5958   -6.4902 C   0  0  0  0  0
    2.8151    0.2799   -6.1331 C   0  0  0  0  0
    2.9054    0.7408   -4.8181 C   0  0  0  0  0
    1.6796   -1.1608   -8.1110 Cl  0  0  0  0  0
    4.3444   -0.3208   -1.8673 C   0  0  0  0  0
    4.9034   -1.6034   -1.9864 C   0  0  0  0  0
    6.2488   -1.7577   -2.3258 C   0  0  0  0  0
    7.0571   -0.6471   -2.5562 C   0  0  0  0  0
    6.5181    0.6303   -2.4320 C   0  0  0  0  0
    5.1768    0.7915   -2.0804 C   0  0  0  0  0
    6.9857   -3.4936   -2.4664 Br  0  0  0  0  0
    3.2955    1.4548    0.3579 N   0  0  0  0  0
    3.5703    1.8720    1.6428 C   0  0  0  0  0
    3.4773    3.1966    1.8071 N   0  0  0  0  0
    3.7585    3.6665    3.0277 C   0  0  0  0  0
    4.1120    2.9378    4.0876 N   0  0  0  0  0
    4.2125    1.6129    3.9080 C   0  0  0  0  0
    3.9545    1.0395    2.6736 C   0  0  0  0  0
    4.5524    0.7561    4.9848 N   0  0  0  0  0
    4.6740    1.0796    6.3573 C   0  0  0  0  0
    5.4480    0.2547    7.1896 C   0  0  0  0  0
    5.5659    0.5153    8.5601 C   0  0  0  0  0
    4.8898    1.5912    9.1258 C   0  0  0  0  0
    4.0809    2.3919    8.3279 C   0  0  0  0  0
    3.9631    2.1256    6.9595 C   0  0  0  0  0
    1.1916    0.1213    1.5893 H   0  0  0  0  0
    0.7601   -0.8054    0.1490 H   0  0  0  0  0
    0.6840    0.9708    0.1365 H   0  0  0  0  0
    3.2585   -0.6360    0.5712 H   0  0  0  0  0
    2.4032   -1.1559   -1.6352 H   0  0  0  0  0
    2.5326    1.8112   -2.4079 H   0  0  0  0  0
    1.0675    0.9439   -2.0497 H   0  0  0  0  0
    0.2247   -0.8968   -3.4954 H   0  0  0  0  0
    0.0630   -1.6957   -5.8227 H   0  0  0  0  0
    3.5450    0.6060   -6.8686 H   0  0  0  0  0
    3.7101    1.4234   -4.5553 H   0  0  0  0  0
    4.2899   -2.4842   -1.8149 H   0  0  0  0  0
    8.1034   -0.7643   -2.8252 H   0  0  0  0  0
    7.1415    1.5043   -2.6007 H   0  0  0  0  0
    4.7914    1.8026   -1.9700 H   0  0  0  0  0
    2.9230    2.2536   -0.1474 H   0  0  0  0  0
    3.6938    4.7389    3.1679 H   0  0  0  0  0
    4.0451   -0.0289    2.5367 H   0  0  0  0  0
    5.2707    0.1031    4.6906 H   0  0  0  0  0
    5.9785   -0.5997    6.7775 H   0  0  0  0  0
    6.1842   -0.1252    9.1822 H   0  0  0  0  0
    4.9831    1.8000   10.1876 H   0  0  0  0  0
    3.5349    3.2249    8.7610 H   0  0  0  0  0
    3.3009    2.7540    6.3704 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 19  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 19 20  1  0  0  0
 19 48  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 27 28  2  0  0  0
 27 32  1  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL557736

>  <PubChem CID>
45273768

>  <Formula>
C26H24BrClN4

>  <Molecular Weight>
507.860000

>  <IUPAC Name>
4-N-[(2S,3S)-3-(3-bromophenyl)-4-(4-chlorophenyl)butan-2-yl]-6-N-phenylpyrimidine-4,6-diamine

>  <XlogP>
7.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C(CC1=CC=C(C=C1)Cl)C2=CC(=CC=C2)Br)NC3=NC=NC(=C3)NC4=CC=CC=C4

>  <Isomeric SMILES>
C[C@@H]([C@@H](CC1=CC=C(C=C1)Cl)C2=CC(=CC=C2)Br)NC3=NC=NC(=C3)NC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H24BrClN4/c1-18(31-25-16-26(30-17-29-25)32-23-8-3-2-4-9-23)24(20-6-5-7-21(27)15-20)14-19-10-12-22(28)13-11-19/h2-13,15-18,24H,14H2,1H3,(H2,29,30,31,32)/t18-,24+/m0/s1

>  <InChI Key>
AGTMKLSODBTDJZ-MHECFPHRSA-N

