4452109
  -OEChem-05231316222D

 30 31  0     0  0  0  0  0  0999 V2000
    4.5981   -3.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -1.4453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -3.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -2.6647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1868   -1.8353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 18  2  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  2  3  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4452109

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
329

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMABEAAAAAAAAAAAAAAAAASAAAAAwAAAAAAAAAEgBAAAAHgYYAAAADAbBmCczDoLiBACkAjBjAAASCAAgJQkEiIAuipidJqKFMxqgMCI02BMOqAeAwBAOICABAQABQABAQAICAAKAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(6-chloro-1,3-benzodioxol-5-yl)methyleneamino]-3-ethyl-thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea

> <PUBCHEM_IUPAC_NAME>
1-[(6-chloro-1,3-benzodioxol-5-yl)methylideneamino]-3-ethylthiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(6-chloranyl-1,3-benzodioxol-5-yl)methylideneamino]-3-ethyl-thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(6-chloro-1,3-benzodioxol-5-yl)methyleneamino]-3-ethyl-thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12ClN3O2S/c1-2-13-11(18)15-14-5-7-3-9-10(4-8(7)12)17-6-16-9/h3-5H,2,6H2,1H3,(H2,13,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
CUVRQZBKCHONFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
285.033875

> <PUBCHEM_MOLECULAR_FORMULA>
C11H12ClN3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
285.74988

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=S)NN=CC1=CC2=C(C=C1Cl)OCO2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=S)NN=CC1=CC2=C(C=C1Cl)OCO2

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.033875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
12  13  8
6  15  1
8  11  8
8  9  8
9  12  8

$$$$