
 CHEMBL2385894

 49 49  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.7219    0.2254   -1.3276 S   0  0  0  0  0
    3.9808    0.0088   -0.6453 O   0  0  0  0  0
    2.4787   -0.3159   -2.6503 O   0  0  0  0  0
    2.5843    1.8322   -1.5350 O   0  0  0  0  0
   -1.4570   -2.6069    1.9257 C   0  0  0  0  0
   -2.2072   -1.3728    1.4306 C   0  0  0  0  0
   -1.4390   -0.2557    2.0059 N   0  0  0  0  0
   -0.7462   -0.7198    3.2270 C   0  0  0  0  0
   -1.1191   -2.2171    3.3636 C   0  0  0  0  0
   -0.0801   -3.0774    3.9351 N   0  0  0  0  0
    0.2147   -2.7134    5.3211 C   0  0  0  0  0
    1.2792   -3.6037    5.9166 C   0  0  0  0  0
    0.9807   -4.7996    6.5903 C   0  0  0  0  0
    1.9963   -5.5678    7.1660 C   0  0  0  0  0
    3.3211   -5.1541    7.0586 C   0  0  0  0  0
    3.6437   -3.9907    6.3663 C   0  0  0  0  0
    2.6284   -3.2234    5.7923 C   0  0  0  0  0
    4.5689   -6.0880    7.7870 Cl  0  0  0  0  0
   -0.6413   -5.3792    6.7384 Cl  0  0  0  0  0
   -2.1639    0.9275    2.1591 C   0  0  0  0  0
   -1.7327    1.8330    3.0572 N   0  0  0  0  0
   -2.4493    2.9725    3.1972 C   0  0  0  0  0
   -3.5628    3.2608    2.4518 C   0  0  0  0  0
   -3.9063    2.3047    1.5331 C   0  0  0  0  0
   -3.2230    1.1485    1.3651 N   0  0  0  0  0
   -4.5385    4.8453    2.6739 Br  0  0  0  0  0
    1.0000    0.0000    0.0000 O   0  0  0  0  0
   -0.1712    0.4412   -0.8812 H   0  0  0  0  0
    1.0183   -1.5267    0.0623 H   0  0  0  0  0
    1.5362    0.5477    1.3254 H   0  0  0  0  0
    2.6098    1.9775   -2.5056 H   0  0  0  0  0
   -2.0659   -3.5137    1.8618 H   0  0  0  0  0
   -0.5478   -2.7610    1.3326 H   0  0  0  0  0
   -3.2373   -1.4021    1.8102 H   0  0  0  0  0
   -2.2266   -1.3256    0.3370 H   0  0  0  0  0
    0.3328   -0.5931    3.0838 H   0  0  0  0  0
   -1.0305   -0.1968    4.1481 H   0  0  0  0  0
   -2.0370   -2.3022    3.9623 H   0  0  0  0  0
   -0.3891   -4.0502    3.9083 H   0  0  0  0  0
   -0.6910   -2.7373    5.9377 H   0  0  0  0  0
    0.5768   -1.6783    5.3720 H   0  0  0  0  0
    1.7552   -6.4844    7.6975 H   0  0  0  0  0
    4.6793   -3.6738    6.2699 H   0  0  0  0  0
    2.8938   -2.3190    5.2461 H   0  0  0  0  0
   -2.0762    3.6543    3.9546 H   0  0  0  0  0
   -4.7657    2.4257    0.8782 H   0  0  0  0  0
   -0.0945   -0.1147    0.8519 H   0  0  0  0  0
    0.8546    1.3833    0.0593 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5 32  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  1  0  0  0
 12 41  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2385894

>  <PubChem CID>
73347368

>  <Formula>
C16H21BrCl2N4O4S

>  <Molecular Weight>
516.232000

>  <IUPAC Name>
(3S)-1-(5-bromopyrimidin-2-yl)-N-[(2,4-dichlorophenyl)methyl]pyrrolidin-3-amine;methanesulfonic acid;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CS(=O)(=O)O.C1CN(CC1NCC2=C(C=C(C=C2)Cl)Cl)C3=NC=C(C=N3)Br.O

>  <Isomeric SMILES>
CS(=O)(=O)O.C1CN(C[C@H]1NCC2=C(C=C(C=C2)Cl)Cl)C3=NC=C(C=N3)Br.O

>  <InChI Std. ID>
InChI=1S/C15H15BrCl2N4.CH4O3S.H2O/c16-11-7-20-15(21-8-11)22-4-3-13(9-22)19-6-10-1-2-12(17)5-14(10)18;1-5(2,3)4;/h1-2,5,7-8,13,19H,3-4,6,9H2;1H3,(H,2,3,4);1H2/t13-;;/m0../s1

>  <InChI Key>
BQZIKLBGPKQXRS-GXKRWWSZSA-N

