
 CHEMBL302396

 57 60  0  0  0  0  0  0  0  0999 V2000
    0.6162    0.3191    0.5022 C   0  0  0  0  0
    1.8500    0.6798   -0.3155 C   0  0  0  0  0
    3.0491    0.9136    0.5992 C   0  0  0  0  0
    4.2557    1.2840   -0.1334 N   0  0  0  0  0
    5.1041    0.2421   -0.5269 C   0  0  0  0  0
    6.3261    0.5522   -1.0003 N   0  0  0  0  0
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    5.4416   -2.0123   -0.9471 C   0  0  0  0  0
    4.6549   -1.0218   -0.4681 N   0  0  0  0  0
    4.8732   -3.3734   -0.9043 C   0  0  0  0  0
    3.7350   -3.7106   -1.6706 C   0  0  0  0  0
    3.2171   -5.0110   -1.6379 C   0  0  0  0  0
    3.7817   -5.9828   -0.8144 C   0  0  0  0  0
    4.9060   -5.6702   -0.0523 C   0  0  0  0  0
    5.4649   -4.3838   -0.1081 C   0  0  0  0  0
    6.5760   -4.0174    0.6157 O   0  0  0  0  0
    7.4531   -5.0587    1.0286 C   0  0  0  0  0
    3.1704   -7.2063   -0.8676 O   0  0  0  0  0
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    3.2224   -2.7465   -2.5073 O   0  0  0  0  0
    1.8062   -2.7659   -2.6574 C   0  0  0  0  0
    4.4390    2.6860   -0.6022 C   0  0  0  0  0
    4.1636    3.8165    0.4016 C   0  0  0  0  0
    5.5675    3.5137    0.0133 C   0  0  0  0  0
    4.1622    2.9871   -2.1283 C   0  0  0  0  0
    4.2690    2.0551   -3.1368 C   0  0  0  0  0
    4.0387    2.6186   -4.4291 C   0  0  0  0  0
    3.6937    3.9474   -4.3546 C   0  0  0  0  0
    3.7500    4.5275   -2.7499 S   0  0  0  0  0
   -0.2414    0.1445   -0.1540 H   0  0  0  0  0
    0.3558    1.1271    1.1938 H   0  0  0  0  0
    0.7866   -0.5893    1.0898 H   0  0  0  0  0
    1.6383    1.5800   -0.9036 H   0  0  0  0  0
    2.0600   -0.1260   -1.0266 H   0  0  0  0  0
    3.2232    0.0336    1.2316 H   0  0  0  0  0
    2.7935    1.7058    1.3113 H   0  0  0  0  0
    8.0755   -0.1619   -1.8089 H   0  0  0  0  0
    7.3360   -2.5531   -1.8284 H   0  0  0  0  0
    2.3729   -5.2937   -2.2597 H   0  0  0  0  0
    5.3525   -6.4252    0.5809 H   0  0  0  0  0
    7.0261   -5.6196    1.8641 H   0  0  0  0  0
    8.3799   -4.5931    1.3776 H   0  0  0  0  0
    7.7088   -5.7215    0.1945 H   0  0  0  0  0
    2.7649   -8.9592    0.1002 H   0  0  0  0  0
    3.1694   -7.6146    1.1774 H   0  0  0  0  0
    4.4513   -8.4475    0.2143 H   0  0  0  0  0
    1.5058   -3.5287   -3.3832 H   0  0  0  0  0
    1.4970   -1.7936   -3.0519 H   0  0  0  0  0
    1.2950   -2.9163   -1.6992 H   0  0  0  0  0
    3.8894    3.5781    1.4225 H   0  0  0  0  0
    3.7304    4.7514    0.0664 H   0  0  0  0  0
    6.0949    4.2174   -0.6204 H   0  0  0  0  0
    6.2066    3.0205    0.7335 H   0  0  0  0  0
    4.5597    1.0224   -2.9930 H   0  0  0  0  0
    4.1218    2.0707   -5.3608 H   0  0  0  0  0
    3.4397    4.6120   -5.1676 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 23  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  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 39  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
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 12 21  1  0  0  0
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 15 16  2  0  0  0
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 19 20  1  0  0  0
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 29 30  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL302396

>  <PubChem CID>
44305986

>  <Formula>
C23H27N3O3S

>  <Molecular Weight>
425.547000

>  <IUPAC Name>
N-propyl-N-(1-thiophen-2-ylcyclopropyl)-4-(2,4,6-trimethoxyphenyl)pyrimidin-2-amine

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN(C1=NC=CC(=N1)C2=C(C=C(C=C2OC)OC)OC)C3(CC3)C4=CC=CS4

>  <Isomeric SMILES>
CCCN(C1=NC=CC(=N1)C2=C(C=C(C=C2OC)OC)OC)C3(CC3)C4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C23H27N3O3S/c1-5-12-26(23(9-10-23)20-7-6-13-30-20)22-24-11-8-17(25-22)21-18(28-3)14-16(27-2)15-19(21)29-4/h6-8,11,13-15H,5,9-10,12H2,1-4H3

>  <InChI Key>
BBVBVFFELLROLS-UHFFFAOYSA-N

