
 CHEMBL560747

 62 64  0  0  0  0  0  0  0  0999 V2000
    9.0170    0.8180   -6.2377 C   0  0  0  0  0
   10.0139    1.7987   -5.6414 C   0  0  0  0  0
    9.5892    3.2509   -5.8698 C   0  0  0  0  0
   10.6505    4.2204   -5.3461 C   0  0  0  0  0
   10.2105    5.6085   -5.4469 N   0  0  0  0  0
    9.3316    6.1207   -4.4984 C   0  0  0  0  0
    9.4983    5.9161   -3.1432 C   0  0  0  0  0
    8.5717    6.4558   -2.2805 C   0  0  0  0  0
    7.5432    7.1751   -2.7415 N   0  0  0  0  0
    7.4771    7.3598   -4.0704 C   0  0  0  0  0
    8.3283    6.8582   -4.9744 N   0  0  0  0  0
    6.1168    8.3161   -4.6854 S   0  0  0  0  0
    4.9434    6.9583   -4.8802 C   0  0  0  0  0
    8.5374    6.2127   -0.9188 N   0  0  0  0  0
    9.6767    6.3540    0.0130 C   0  0  0  0  0
   10.8330    5.4121   -0.3371 C   0  0  0  0  0
   10.0775    7.8530    0.2511 C   0  0  0  0  0
    8.9903    8.5543    1.1169 C   0  0  0  0  0
    9.2057   10.0302    1.3763 C   0  0  0  0  0
    8.7794   10.9864    0.4445 C   0  0  0  0  0
    8.9479   12.3494    0.7045 C   0  0  0  0  0
    9.5511   12.7618    1.8869 C   0  0  0  0  0
    9.9941   11.8248    2.8181 C   0  0  0  0  0
    9.8158   10.4636    2.5638 C   0  0  0  0  0
    9.7551   14.4409    2.2104 Cl  0  0  0  0  0
   11.4623    7.9925    0.8849 C   0  0  0  0  0
   12.4826    8.6514    0.1790 C   0  0  0  0  0
   13.7601    8.7646    0.7288 C   0  0  0  0  0
   14.0423    8.2302    1.9832 C   0  0  0  0  0
   13.0367    7.5810    2.6969 C   0  0  0  0  0
   11.7555    7.4634    2.1535 C   0  0  0  0  0
   15.1239    9.6425   -0.2428 Br  0  0  0  0  0
    9.3317   -0.2110   -6.0357 H   0  0  0  0  0
    8.9464    0.9434   -7.3228 H   0  0  0  0  0
    8.0202    0.9589   -5.8082 H   0  0  0  0  0
   11.0004    1.6211   -6.0853 H   0  0  0  0  0
   10.1044    1.6071   -4.5654 H   0  0  0  0  0
    8.6276    3.4301   -5.3739 H   0  0  0  0  0
    9.4309    3.4295   -6.9407 H   0  0  0  0  0
   11.5556    4.1148   -5.9563 H   0  0  0  0  0
   10.9482    3.9557   -4.3261 H   0  0  0  0  0
    9.8409    5.8579   -6.3625 H   0  0  0  0  0
   10.3129    5.3093   -2.7945 H   0  0  0  0  0
    4.0002    7.3498   -5.2713 H   0  0  0  0  0
    4.7448    6.4784   -3.9178 H   0  0  0  0  0
    5.3251    6.2126   -5.5835 H   0  0  0  0  0
    7.7042    6.6991   -0.5867 H   0  0  0  0  0
    9.2939    5.9718    0.9698 H   0  0  0  0  0
   11.4933    5.8397   -1.0978 H   0  0  0  0  0
   10.4644    4.4420   -0.6875 H   0  0  0  0  0
   11.4514    5.2044    0.5420 H   0  0  0  0  0
   10.1000    8.3594   -0.7239 H   0  0  0  0  0
    8.8868    8.0429    2.0836 H   0  0  0  0  0
    8.0093    8.4476    0.6371 H   0  0  0  0  0
    8.2975   10.6775   -0.4807 H   0  0  0  0  0
    8.5996   13.0823   -0.0183 H   0  0  0  0  0
   10.4694   12.1430    3.7417 H   0  0  0  0  0
   10.1588    9.7432    3.3038 H   0  0  0  0  0
   12.2808    9.0761   -0.8021 H   0  0  0  0  0
   15.0377    8.3142    2.4110 H   0  0  0  0  0
   13.2526    7.1621    3.6768 H   0  0  0  0  0
   10.9911    6.9461    2.7297 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  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 13  1  0  0  0
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 13 45  1  0  0  0
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 14 15  1  0  0  0
 14 47  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
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 19 20  2  0  0  0
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 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 32  1  0  0  0
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 30 31  2  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL560747

>  <PubChem CID>
45268629

>  <Formula>
C25H30BrClN4S

>  <Molecular Weight>
533.957000

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

>  <XlogP>
8.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCNC1=CC(=NC(=N1)SC)NC(C)C(CC2=CC=C(C=C2)Cl)C3=CC(=CC=C3)Br

>  <Isomeric SMILES>
CCCCNC1=CC(=NC(=N1)SC)N[C@@H](C)[C@@H](CC2=CC=C(C=C2)Cl)C3=CC(=CC=C3)Br

>  <InChI Std. ID>
InChI=1S/C25H30BrClN4S/c1-4-5-13-28-23-16-24(31-25(30-23)32-3)29-17(2)22(19-7-6-8-20(26)15-19)14-18-9-11-21(27)12-10-18/h6-12,15-17,22H,4-5,13-14H2,1-3H3,(H2,28,29,30,31)/t17-,22+/m0/s1

>  <InChI Key>
AOPVMCZBSCHIFZ-HTAPYJJXSA-N

