
 MLS003115380

 37 39  0  0  0  0  0  0  0  0999 V2000
    3.3423    1.5426   -4.6823 C   0  0  0  0  0
    2.7137    0.6304   -3.6243 C   0  0  0  0  0
    2.4990    1.6181   -2.4553 C   0  0  0  0  0
    3.7269    2.5720   -2.5819 C   0  0  0  0  0
    4.5084    1.9533   -3.7761 C   0  0  0  0  0
    4.9994    0.5718   -3.3922 C   0  0  0  0  0
    3.9193   -0.2186   -3.2977 C   0  0  0  0  0
    4.4886    2.6734   -1.3459 N   0  0  0  0  0
    5.4618    3.5835   -1.0420 C   0  0  0  0  0
    5.9521    4.8729   -1.9791 S   0  0  0  0  0
    6.0470    3.3968    0.1902 N   0  0  0  0  0
    5.5867    2.4741    1.0914 N   0  0  0  0  0
    6.1269    2.5795    2.2685 C   0  0  0  0  0
    5.7199    1.7225    3.4004 C   0  0  0  0  0
    6.2815    1.9886    4.6552 C   0  0  0  0  0
    5.8987    1.2313    5.7645 C   0  0  0  0  0
    4.9622    0.2068    5.6223 C   0  0  0  0  0
    4.4069   -0.0651    4.3709 C   0  0  0  0  0
    4.7824    0.6928    3.2645 C   0  0  0  0  0
    4.1877    0.3789    2.0740 O   0  0  0  0  0
    2.6980    2.3819   -4.9692 H   0  0  0  0  0
    3.6586    1.0094   -5.5878 H   0  0  0  0  0
    1.8339    0.0750   -3.9495 H   0  0  0  0  0
    1.5735    2.1870   -2.6024 H   0  0  0  0  0
    2.4408    1.1111   -1.4856 H   0  0  0  0  0
    3.3704    3.5747   -2.8490 H   0  0  0  0  0
    5.2580    2.5880   -4.2499 H   0  0  0  0  0
    6.0224    0.3070   -3.1768 H   0  0  0  0  0
    3.9025   -1.2541   -2.9932 H   0  0  0  0  0
    4.4986    1.8721   -0.7270 H   0  0  0  0  0
    6.7421    4.0839    0.4693 H   0  0  0  0  0
    6.9037    3.3374    2.4810 H   0  0  0  0  0
    7.0065    2.7874    4.7867 H   0  0  0  0  0
    6.3255    1.4427    6.7425 H   0  0  0  0  0
    4.6606   -0.3798    6.4871 H   0  0  0  0  0
    3.6761   -0.8619    4.2593 H   0  0  0  0  0
    4.5124    1.0270    1.4137 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>
MLS003115380

>  <PubChem CID>
2803708

>  <Formula>
C15H17N3OS

>  <Molecular Weight>
287.381000

>  <IUPAC Name>
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(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)NN=CC3=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)

>  <InChI Key>
AAIIZTWLPBIJGA-UHFFFAOYSA-N

