
 CHEMBL164914

 35 36  0  0  0  0  0  0  0  0999 V2000
   -0.5256   -0.1909    1.5396 C   0  0  0  0  0
   -0.6996   -1.5090    1.9526 C   0  0  0  0  0
    0.3571   -2.4180    1.8598 C   0  0  0  0  0
    1.6013   -2.0209    1.3466 C   0  0  0  0  0
    1.7668   -0.6838    0.9552 C   0  0  0  0  0
    0.7082    0.2230    1.0409 C   0  0  0  0  0
    2.7509   -3.0003    1.3319 C   0  0  0  0  0
    3.6538   -2.7873    0.2133 N   0  0  0  0  0
    5.0056   -2.9958    0.1880 C   0  0  0  0  0
    5.9682   -3.4796    1.4583 S   0  0  0  0  0
    5.5950   -2.7216   -1.0233 N   0  0  0  0  0
    4.8365   -2.2441   -2.0975 N   0  0  0  0  0
    5.3501   -2.5278   -3.3867 C   0  0  0  0  0
    4.7807   -1.8698   -4.4854 C   0  0  0  0  0
    5.1963   -2.1736   -5.7912 C   0  0  0  0  0
    6.1828   -3.1370   -6.0232 C   0  0  0  0  0
    6.7265   -3.8215   -4.9400 C   0  0  0  0  0
    6.2932   -3.5388   -3.6391 C   0  0  0  0  0
    4.5736   -1.4864   -6.9290 N   0  0  0  0  0
    4.9552   -1.7895   -8.0674 O   0  0  0  0  0
    3.6996   -0.6396   -6.6834 O   0  0  0  0  0
   -1.3451    0.5179    1.6171 H   0  0  0  0  0
   -1.6562   -1.8280    2.3572 H   0  0  0  0  0
    0.2050   -3.4391    2.2050 H   0  0  0  0  0
    2.7316   -0.3336    0.5917 H   0  0  0  0  0
    0.8505    1.2554    0.7316 H   0  0  0  0  0
    2.3755   -4.0248    1.2284 H   0  0  0  0  0
    3.2838   -2.9250    2.2848 H   0  0  0  0  0
    3.2401   -2.7213   -0.7090 H   0  0  0  0  0
    6.6090   -2.7184   -1.0952 H   0  0  0  0  0
    4.5859   -1.2582   -1.9889 H   0  0  0  0  0
    3.9983   -1.1321   -4.3178 H   0  0  0  0  0
    6.5186   -3.3782   -7.0295 H   0  0  0  0  0
    7.4780   -4.5925   -5.1040 H   0  0  0  0  0
    6.7080   -4.1300   -2.8275 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
M  CHG  2  19   1  21  -1
M  END

>  <Chemical Name>
CHEMBL164914

>  <PubChem CID>
10685766

>  <Formula>
C14H14N4O2S

>  <Molecular Weight>
302.352000

>  <IUPAC Name>
1-benzyl-3-(3-nitroanilino)thiourea

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=S)NNC2=CC(=CC=C2)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=S)NNC2=CC(=CC=C2)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C14H14N4O2S/c19-18(20)13-8-4-7-12(9-13)16-17-14(21)15-10-11-5-2-1-3-6-11/h1-9,16H,10H2,(H2,15,17,21)

>  <InChI Key>
ZPAMATQOPXGWAN-UHFFFAOYSA-N

