736366
 OpenBabel05082101102D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.6123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    0.3530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -0.2670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848    3.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    2.2205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  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
 13 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
736366

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
217

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHAQQAAAADAiBGAAxwMLAAACEAiRCQACCAAAhAgkIiAAAZIiIICLAkZGEIAhgkAJIyCcQgIAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-naphthylthiourea

>  <PUBCHEM_IUPAC_CAS_NAME>
1-naphthalenylthiourea

>  <PUBCHEM_IUPAC_NAME_MARKUP>
naphthalen-1-ylthiourea

>  <PUBCHEM_IUPAC_NAME>
naphthalen-1-ylthiourea

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-naphthalen-1-ylthiourea

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-naphthylthiourea

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H10N2S/c12-11(14)13-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H3,12,13,14)

>  <PUBCHEM_IUPAC_INCHIKEY>
PIVQQUNOTICCSA-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.7

>  <PUBCHEM_EXACT_MASS>
202.05647

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H10N2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
202.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2NC(=S)N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2NC(=S)N

>  <PUBCHEM_CACTVS_TPSA>
70.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
202.05647

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  13  8
12  13  8
4  5  8
4  6  8
4  7  8
5  10  8
5  8  8
6  9  8
7  12  8
8  11  8
9  11  8

$$$$
