
 CHEMBL3613138

 39 41  0  0  0  0  0  0  0  0999 V2000
   -1.5550    1.5885    0.9921 C   0  0  0  0  0
   -0.7311    2.4342    1.7291 C   0  0  0  0  0
    0.6596    2.2936    1.6661 C   0  0  0  0  0
    1.2563    1.3187    0.8472 C   0  0  0  0  0
    0.3978    0.4642    0.1275 C   0  0  0  0  0
   -0.9914    0.5967    0.1967 C   0  0  0  0  0
    2.7232    1.1491    0.7411 C   0  0  0  0  0
    3.6348    2.1781    0.5517 C   0  0  0  0  0
    4.9656    1.8035    0.4452 C   0  0  0  0  0
    5.3707    0.5267    0.5079 N   0  0  0  0  0
    4.4237   -0.4028    0.6728 C   0  0  0  0  0
    3.1181   -0.1471    0.7918 N   0  0  0  0  0
    4.9089   -2.1019    0.6129 S   0  0  0  0  0
    5.8631   -2.0637   -0.9404 C   0  0  0  0  0
    5.0315   -1.7258   -2.1614 C   0  0  0  0  0
    3.9634   -2.5755   -2.5122 C   0  0  0  0  0
    3.1462   -2.3027   -3.6146 C   0  0  0  0  0
    3.3773   -1.1781   -4.4024 C   0  0  0  0  0
    4.4315   -0.3238   -4.0927 C   0  0  0  0  0
    5.2504   -0.6041   -2.9859 C   0  0  0  0  0
    6.3522    0.3184   -2.7492 N   0  0  0  0  0
    6.0711    1.5225   -2.6546 O   0  0  0  0  0
    7.4936   -0.1576   -2.7010 O   0  0  0  0  0
    5.9985    2.7268    0.2680 N   0  0  0  0  0
    3.2486    3.5444    0.4155 C   0  0  0  0  0
    2.9301    4.6538    0.2947 N   0  0  0  0  0
   -2.6352    1.6970    1.0449 H   0  0  0  0  0
   -1.1694    3.2044    2.3594 H   0  0  0  0  0
    1.2640    2.9584    2.2804 H   0  0  0  0  0
    0.8160   -0.3244   -0.4972 H   0  0  0  0  0
   -1.6292   -0.0774   -0.3690 H   0  0  0  0  0
    6.2946   -3.0604   -1.0908 H   0  0  0  0  0
    6.7111   -1.3931   -0.7938 H   0  0  0  0  0
    3.7492   -3.4630   -1.9162 H   0  0  0  0  0
    2.3239   -2.9736   -3.8561 H   0  0  0  0  0
    2.7398   -0.9725   -5.2594 H   0  0  0  0  0
    4.6149    0.5482   -4.7181 H   0  0  0  0  0
    6.8731    2.2106    0.1846 H   0  0  0  0  0
    5.8652    3.3025   -0.5617 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 24  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 17 18  2  0  0  0
 17 35  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 19 20  2  0  0  0
 19 37  1  0  0  0
 20 21  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 24 38  1  0  0  0
 24 39  1  0  0  0
 25 26  3  0  0  0
M  CHG  2  21   1  23  -1
M  END

>  <Chemical Name>
CHEMBL3613138

>  <PubChem CID>
122188761

>  <Formula>
C18H13N5O2S

>  <Molecular Weight>
363.395000

>  <IUPAC Name>
4-amino-2-[(2-nitrophenyl)methylsulfanyl]-6-phenylpyrimidine-5-carbonitrile

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)C2=C(C(=NC(=N2)SCC3=CC=CC=C3[N+](=O)[O-])N)C#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C2=C(C(=NC(=N2)SCC3=CC=CC=C3[N+](=O)[O-])N)C#N

>  <InChI Std. ID>
InChI=1S/C18H13N5O2S/c19-10-14-16(12-6-2-1-3-7-12)21-18(22-17(14)20)26-11-13-8-4-5-9-15(13)23(24)25/h1-9H,11H2,(H2,20,21,22)

>  <InChI Key>
ADQFHUVUBLTRKJ-UHFFFAOYSA-N

