
 CHEMBL1433681

 44 46  0  0  0  0  0  0  0  0999 V2000
   11.5966    1.1317    3.0221 C   0  0  0  0  0
   10.9058   -0.0835    2.4779 C   0  0  0  0  0
   11.6256   -1.0773    1.8069 C   0  0  0  0  0
   10.9707   -2.1934    1.2791 C   0  0  0  0  0
    9.5811   -2.3318    1.4039 C   0  0  0  0  0
    8.8628   -1.3304    2.0722 C   0  0  0  0  0
    9.5180   -0.2137    2.5962 C   0  0  0  0  0
    8.8807   -3.5413    0.8329 C   0  0  0  0  0
    7.6998   -3.1591   -0.4934 S   0  0  0  0  0
    8.8162   -2.4244   -1.6491 C   0  0  0  0  0
    8.5767   -1.1565   -2.0100 N   0  0  0  0  0
    9.4414   -0.6021   -2.8857 C   0  0  0  0  0
   10.5212   -1.2588   -3.4315 C   0  0  0  0  0
   10.6628   -2.5670   -3.0098 C   0  0  0  0  0
    9.8208   -3.1746   -2.1196 N   0  0  0  0  0
   11.7616   -3.4682   -3.5034 C   0  0  0  0  0
   12.7260   -3.0666   -4.1376 O   0  0  0  0  0
   11.5934   -4.7971   -3.1689 N   0  0  0  0  0
   12.5763   -5.8004   -3.4997 C   0  0  0  0  0
   11.9740   -7.1811   -3.5066 C   0  0  0  0  0
   10.8910   -7.4787   -4.3487 C   0  0  0  0  0
   10.3430   -8.7618   -4.3755 C   0  0  0  0  0
   10.8764   -9.7638   -3.5678 C   0  0  0  0  0
   11.9569   -9.4836   -2.7334 C   0  0  0  0  0
   12.5043   -8.1992   -2.7026 C   0  0  0  0  0
   11.5090   -0.4262   -4.5582 Cl  0  0  0  0  0
   12.6742    0.9650    3.1227 H   0  0  0  0  0
   11.2104    1.3792    4.0166 H   0  0  0  0  0
   11.4378    1.9838    2.3539 H   0  0  0  0  0
   12.7042   -0.9916    1.6929 H   0  0  0  0  0
   11.5579   -2.9531    0.7671 H   0  0  0  0  0
    7.7828   -1.4067    2.1802 H   0  0  0  0  0
    8.9362    0.5563    3.0983 H   0  0  0  0  0
    8.3332   -4.0387    1.6418 H   0  0  0  0  0
    9.6068   -4.2742    0.4626 H   0  0  0  0  0
    9.2188    0.4302   -3.1454 H   0  0  0  0  0
   10.8256   -5.0326   -2.5474 H   0  0  0  0  0
   13.3754   -5.7225   -2.7537 H   0  0  0  0  0
   13.0188   -5.5845   -4.4788 H   0  0  0  0  0
   10.4725   -6.7072   -4.9924 H   0  0  0  0  0
    9.5040   -8.9799   -5.0313 H   0  0  0  0  0
   10.4531  -10.7645   -3.5929 H   0  0  0  0  0
   12.3772  -10.2680   -2.1095 H   0  0  0  0  0
   13.3523   -8.0020   -2.0506 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1433681

>  <PubChem CID>
16014372

>  <Formula>
C20H18ClN3OS

>  <Molecular Weight>
383.894000

>  <IUPAC Name>
N-benzyl-5-chloro-2-[(4-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)CSC2=NC=C(C(=N2)C(=O)NCC3=CC=CC=C3)Cl

>  <Isomeric SMILES>
CC1=CC=C(C=C1)CSC2=NC=C(C(=N2)C(=O)NCC3=CC=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C20H18ClN3OS/c1-14-7-9-16(10-8-14)13-26-20-23-12-17(21)18(24-20)19(25)22-11-15-5-3-2-4-6-15/h2-10,12H,11,13H2,1H3,(H,22,25)

>  <InChI Key>
AEUUSOMOYRTXIF-UHFFFAOYSA-N

