
 CHEMBL164636

 45 47  0  0  0  0  0  0  0  0999 V2000
   -0.7870   -2.2991    1.6767 C   0  0  0  0  0
    0.1576   -2.0322    2.6636 C   0  0  0  0  0
    1.2812   -1.2568    2.3675 C   0  0  0  0  0
    1.4697   -0.7198    1.0828 C   0  0  0  0  0
    0.5149   -1.0172    0.0939 C   0  0  0  0  0
   -0.6062   -1.7966    0.3907 C   0  0  0  0  0
    2.6840    0.1284    0.7218 C   0  0  0  0  0
    3.1329    1.0777    1.8299 C   0  0  0  0  0
    2.5158    2.3329    1.9606 C   0  0  0  0  0
    2.9088    3.2162    2.9690 C   0  0  0  0  0
    3.9128    2.8540    3.8627 C   0  0  0  0  0
    4.5292    1.6105    3.7545 C   0  0  0  0  0
    4.1415    0.7269    2.7451 C   0  0  0  0  0
    3.7676   -0.7211    0.2332 N   0  0  0  0  0
    4.8930   -0.3654   -0.4529 C   0  0  0  0  0
    5.9202   -1.5837   -0.9601 S   0  0  0  0  0
    5.1105    0.9816   -0.6278 N   0  0  0  0  0
    6.0666    1.4396   -1.5435 N   0  0  0  0  0
    6.8893    2.5195   -1.1211 C   0  0  0  0  0
    6.5742    3.2781    0.0246 C   0  0  0  0  0
    7.2868    4.4348    0.3665 C   0  0  0  0  0
    8.3263    4.8837   -0.4393 C   0  0  0  0  0
    8.6666    4.1671   -1.5828 C   0  0  0  0  0
    7.9554    2.9975   -1.9210 C   0  0  0  0  0
    8.3635    2.2932   -3.1437 N   0  0  0  0  0
    9.0082    2.9335   -3.9881 O   0  0  0  0  0
    8.0682    1.0936   -3.2557 O   0  0  0  0  0
   -1.6608   -2.9023    1.9094 H   0  0  0  0  0
    0.0216   -2.4268    3.6676 H   0  0  0  0  0
    2.0006   -1.0709    3.1615 H   0  0  0  0  0
    0.6372   -0.6422   -0.9206 H   0  0  0  0  0
   -1.3389   -2.0130   -0.3828 H   0  0  0  0  0
    2.4038    0.7610   -0.1325 H   0  0  0  0  0
    1.7190    2.6296    1.2808 H   0  0  0  0  0
    2.4218    4.1831    3.0614 H   0  0  0  0  0
    4.2105    3.5389    4.6535 H   0  0  0  0  0
    5.3063    1.3216    4.4563 H   0  0  0  0  0
    4.6328   -0.2420    2.6789 H   0  0  0  0  0
    3.6410   -1.7202    0.3459 H   0  0  0  0  0
    4.3499    1.6337   -0.4799 H   0  0  0  0  0
    6.6023    0.6843   -2.0015 H   0  0  0  0  0
    5.7657    2.9788    0.6878 H   0  0  0  0  0
    7.0152    4.9885    1.2630 H   0  0  0  0  0
    8.8675    5.7908   -0.1800 H   0  0  0  0  0
    9.4803    4.5325   -2.2073 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  2  0  0  0
 12 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
M  CHG  2  25   1  27  -1
M  END

>  <Chemical Name>
CHEMBL164636

>  <PubChem CID>
10571699

>  <Formula>
C20H18N4O2S

>  <Molecular Weight>
378.450000

>  <IUPAC Name>
1-benzhydryl-3-(2-nitroanilino)thiourea

>  <XlogP>
5.400

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=S)NNC3=CC=CC=C3[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(C2=CC=CC=C2)NC(=S)NNC3=CC=CC=C3[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C20H18N4O2S/c25-24(26)18-14-8-7-13-17(18)22-23-20(27)21-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19,22H,(H2,21,23,27)

>  <InChI Key>
JGJCECCVZFTLEN-UHFFFAOYSA-N

