56642948
  -OEChem-05112402032D

 35 36  0     0  0  0  0  0  0999 V2000
    4.5981   -1.3623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.4830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.7577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.9477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.3048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    2.9705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.0523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 17  2  0  0  0  0
  5 17  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56642948

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
468

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACBAAAAHgQYAAAADATF2ASxAIBiAAioAqBWYAASAABgABAIiIEAAMgIIDKAFRCAIAAggAAIiccIiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-allyl-3-[[(Z)-(2-oxo-1-naphthylidene)methyl]amino]isothiourea

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[[(Z)-(2-oxo-1-naphthalenylidene)methyl]amino]carbamimidothioic acid prop-2-enyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-enyl <I>N</I>&apos;-[[(<I>Z</I>)-(2-oxonaphthalen-1-ylidene)methyl]amino]carbamimidothioate

> <PUBCHEM_IUPAC_NAME>
prop-2-enyl N'-[[(Z)-(2-oxonaphthalen-1-ylidene)methyl]amino]carbamimidothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-enyl N'-[[(Z)-(2-oxidanylidenenaphthalen-1-ylidene)methyl]amino]carbamimidothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-allyl-3-[[(Z)-(2-keto-1-naphthylidene)methyl]amino]isothiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N3OS/c1-2-9-20-15(16)18-17-10-13-12-6-4-3-5-11(12)7-8-14(13)19/h2-8,10,17H,1,9H2,(H2,16,18)/b13-10-

> <PUBCHEM_IUPAC_INCHIKEY>
KQWVSBFTRBIEKB-RAXLEYEMSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
285.09358328

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
285.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCSC(=NNC=C1C(=O)C=CC2=CC=CC=C21)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCS/C(=N\N/C=C/1\C(=O)C=CC2=CC=CC=C21)/N

> <PUBCHEM_CACTVS_TPSA>
92.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.09358328

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
12  15  8
14  15  8
6  7  8
6  9  8
7  12  8
9  14  8

$$$$