
 CHEMBL163840

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.7918    0.2627   -5.7345 C   0  0  0  0  0
    1.2976    1.4856   -5.3023 C   0  0  0  0  0
    2.3670    1.5190   -4.4073 C   0  0  0  0  0
    2.9474    0.3336   -3.9249 C   0  0  0  0  0
    2.4434   -0.8907   -4.3921 C   0  0  0  0  0
    1.3653   -0.9233   -5.2800 C   0  0  0  0  0
    4.1455    0.4296   -3.0129 C   0  0  0  0  0
    4.2442   -0.6197   -2.0161 N   0  0  0  0  0
    5.1576   -0.6803   -0.9993 C   0  0  0  0  0
    6.2627    0.4970   -0.5833 S   0  0  0  0  0
    5.1400   -1.8575   -0.2888 N   0  0  0  0  0
    4.5061   -2.9948   -0.8299 N   0  0  0  0  0
    4.3027   -4.0376    0.1215 C   0  0  0  0  0
    3.9548   -3.7265    1.4508 C   0  0  0  0  0
    3.6792   -4.7263    2.3875 C   0  0  0  0  0
    3.7027   -6.0628    2.0059 C   0  0  0  0  0
    3.9946   -6.3974    0.6854 C   0  0  0  0  0
    4.2904   -5.3992   -0.2601 C   0  0  0  0  0
    4.5942   -5.8781   -1.6336 C   0  0  0  0  0
    4.3411   -6.9845   -2.0752 O   0  0  0  0  0
    5.2732   -4.9828   -2.3790 O   0  0  0  0  0
   -0.0415    0.2344   -6.4311 H   0  0  0  0  0
    0.8637    2.4136   -5.6665 H   0  0  0  0  0
    2.7550    2.4869   -4.0907 H   0  0  0  0  0
    2.8884   -1.8311   -4.0785 H   0  0  0  0  0
    0.9761   -1.8778   -5.6263 H   0  0  0  0  0
    4.1264    1.3898   -2.4830 H   0  0  0  0  0
    5.0570    0.3985   -3.6213 H   0  0  0  0  0
    3.5790   -1.3838   -2.0152 H   0  0  0  0  0
    5.8887   -2.0156    0.3825 H   0  0  0  0  0
    5.0304   -3.3690   -1.6367 H   0  0  0  0  0
    3.8832   -2.6882    1.7696 H   0  0  0  0  0
    3.4307   -4.4554    3.4109 H   0  0  0  0  0
    3.4801   -6.8420    2.7309 H   0  0  0  0  0
    3.9919   -7.4472    0.3925 H   0  0  0  0  0
    5.4536   -5.4820   -3.2069 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 33  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
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL163840

>  <PubChem CID>
10756711

>  <Formula>
C15H15N3O2S

>  <Molecular Weight>
301.364000

>  <IUPAC Name>
2-[2-(benzylcarbamothioyl)hydrazinyl]benzoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=S)NNC2=CC=CC=C2C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=S)NNC2=CC=CC=C2C(=O)O

>  <InChI Std. ID>
InChI=1S/C15H15N3O2S/c19-14(20)12-8-4-5-9-13(12)17-18-15(21)16-10-11-6-2-1-3-7-11/h1-9,17H,10H2,(H,19,20)(H2,16,18,21)

>  <InChI Key>
IECXDDIZDFLIDS-UHFFFAOYSA-N

