
 MLS000849868

 37 39  0  0  0  0  0  0  0  0999 V2000
    1.6212    2.2082   -3.9522 C   0  0  0  0  0
    2.7170    1.2430   -4.4146 C   0  0  0  0  0
    3.2854    0.7587   -3.0616 C   0  0  0  0  0
    3.1763    2.0326   -2.1667 C   0  0  0  0  0
    2.5925    3.0834   -3.1544 C   0  0  0  0  0
    3.6077    3.3546   -4.2477 C   0  0  0  0  0
    3.6876    2.2444   -4.9969 C   0  0  0  0  0
    4.4576    2.4160   -1.5976 N   0  0  0  0  0
    4.7044    3.3586   -0.6372 C   0  0  0  0  0
    3.5867    4.0865    0.3599 S   0  0  0  0  0
    6.0426    3.6779   -0.5197 N   0  0  0  0  0
    6.9720    3.1570   -1.3744 N   0  0  0  0  0
    8.2045    3.4249   -1.0698 C   0  0  0  0  0
    9.3192    2.9223   -1.8988 C   0  0  0  0  0
   10.6192    3.0404   -1.3950 C   0  0  0  0  0
   11.6976    2.5473   -2.1333 C   0  0  0  0  0
   11.4808    1.9438   -3.3728 C   0  0  0  0  0
   10.1869    1.8344   -3.8822 C   0  0  0  0  0
    9.1106    2.3235   -3.1477 C   0  0  0  0  0
    7.8736    2.1933   -3.7171 O   0  0  0  0  0
    0.8569    1.7293   -3.3300 H   0  0  0  0  0
    1.1304    2.7397   -4.7771 H   0  0  0  0  0
    2.3928    0.4631   -5.1045 H   0  0  0  0  0
    2.6557   -0.0380   -2.6489 H   0  0  0  0  0
    4.3087    0.3761   -3.1517 H   0  0  0  0  0
    2.4696    1.8432   -1.3502 H   0  0  0  0  0
    2.1545    3.9770   -2.7085 H   0  0  0  0  0
    4.2025    4.2501   -4.3454 H   0  0  0  0  0
    4.3582    2.0721   -5.8252 H   0  0  0  0  0
    5.2898    2.2045   -2.1344 H   0  0  0  0  0
    6.3090    4.3426    0.2009 H   0  0  0  0  0
    8.4692    4.0175   -0.1753 H   0  0  0  0  0
   10.8056    3.4993   -0.4274 H   0  0  0  0  0
   12.7085    2.6280   -1.7414 H   0  0  0  0  0
   12.3200    1.5553   -3.9450 H   0  0  0  0  0
   10.0153    1.3683   -4.8487 H   0  0  0  0  0
    7.2259    2.5762   -3.0892 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 23  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 35  1  0  0  0
 18 19  2  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
MLS000849868

>  <PubChem CID>
135488769

>  <Formula>
C15H17N3OS

>  <Molecular Weight>
287.381000

>  <IUPAC Name>
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C2CC(C1C=C2)NC(=S)NN=CC3=CC=CC=C3O

>  <Isomeric SMILES>
C1C2CC(C1C=C2)NC(=S)N/N=C/C3=CC=CC=C3O

>  <InChI Std. ID>
InChI=1S/C15H17N3OS/c19-14-4-2-1-3-12(14)9-16-18-15(20)17-13-8-10-5-6-11(13)7-10/h1-6,9-11,13,19H,7-8H2,(H2,17,18,20)/b16-9+

>  <InChI Key>
AAIIZTWLPBIJGA-CXUHLZMHSA-N

