
 CHEMBL349817

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.0325    1.5556   -3.0139 C   0  0  0  0  0
    1.2143    2.1634   -3.1301 C   0  0  0  0  0
    2.1928    1.9456   -2.1576 C   0  0  0  0  0
    1.9427    1.1117   -1.0543 C   0  0  0  0  0
    0.6789    0.5030   -0.9571 C   0  0  0  0  0
   -0.3015    0.7281   -1.9269 C   0  0  0  0  0
    3.0482    0.8508   -0.0321 C   0  0  0  0  0
    2.6022    1.0991    1.4113 C   0  0  0  0  0
    2.0858    0.0872    2.2422 C   0  0  0  0  0
    1.6753    0.3675    3.5478 C   0  0  0  0  0
    1.7713    1.6631    4.0469 C   0  0  0  0  0
    2.2727    2.6804    3.2398 C   0  0  0  0  0
    2.6801    2.4028    1.9325 C   0  0  0  0  0
    3.5759   -0.5064   -0.2075 N   0  0  0  0  0
    4.5576   -0.9205   -1.0886 C   0  0  0  0  0
    5.5033    0.0601   -2.0549 S   0  0  0  0  0
    4.6298   -2.3122   -1.0697 N   0  0  0  0  0
    5.4449   -3.0191   -1.9614 N   0  0  0  0  0
    4.7365   -3.6738   -3.0097 C   0  0  0  0  0
    5.4028   -4.2724   -4.1019 C   0  0  0  0  0
    4.7122   -4.9996   -5.0881 C   0  0  0  0  0
    3.3255   -5.1492   -4.9971 C   0  0  0  0  0
    2.6462   -4.6020   -3.9071 C   0  0  0  0  0
    3.3467   -3.8899   -2.9258 C   0  0  0  0  0
    2.6204   -5.9241   -6.0495 C   0  0  0  0  0
    3.2165   -6.7280   -6.7537 O   0  0  0  0  0
    1.2883   -5.6850   -6.2290 N   0  0  0  0  0
    6.8521   -4.1567   -4.2407 N   0  0  0  0  0
    7.4600   -5.1298   -4.7106 O   0  0  0  0  0
    7.3789   -3.0898   -3.8919 O   0  0  0  0  0
   -0.7939    1.7281   -3.7701 H   0  0  0  0  0
    1.4300    2.8055   -3.9806 H   0  0  0  0  0
    3.1627    2.4254   -2.2774 H   0  0  0  0  0
    0.4388   -0.1473   -0.1206 H   0  0  0  0  0
   -1.2769    0.2581   -1.8324 H   0  0  0  0  0
    3.8765    1.5447   -0.2198 H   0  0  0  0  0
    1.9875   -0.9352    1.8914 H   0  0  0  0  0
    1.2790   -0.4270    4.1753 H   0  0  0  0  0
    1.4536    1.8794    5.0633 H   0  0  0  0  0
    2.3462    3.6933    3.6275 H   0  0  0  0  0
    3.0624    3.2165    1.3188 H   0  0  0  0  0
    2.9113   -1.2292    0.0115 H   0  0  0  0  0
    4.4690   -2.7891   -0.1873 H   0  0  0  0  0
    6.2268   -2.4501   -2.3291 H   0  0  0  0  0
    5.2469   -5.4536   -5.9219 H   0  0  0  0  0
    1.5766   -4.7449   -3.7786 H   0  0  0  0  0
    2.7745   -3.4994   -2.0874 H   0  0  0  0  0
    0.8118   -4.8827   -5.8429 H   0  0  0  0  0
    0.8480   -6.1577   -7.0097 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 28  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
M  CHG  2  28   1  30  -1
M  END

>  <Chemical Name>
CHEMBL349817

>  <PubChem CID>
10788314

>  <Formula>
C21H19N5O3S

>  <Molecular Weight>
421.475000

>  <IUPAC Name>
4-[2-(benzhydrylcarbamothioyl)hydrazinyl]-3-nitrobenzamide

>  <XlogP>
4.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H19N5O3S/c22-20(27)16-11-12-17(18(13-16)26(28)29)24-25-21(30)23-19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,24H,(H2,22,27)(H2,23,25,30)

>  <InChI Key>
MKNNVXBMTPOSRN-UHFFFAOYSA-N

