16682079
  -OEChem-04252412072D

 36 36  0     0  0  0  0  0  0999 V2000
    7.0230    3.3700    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    2.7540    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6200    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.8880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    3.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4030    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9856    3.8320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2953    4.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    1.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0930    1.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0230    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  2  0  0  0  0
  6 35  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  2  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16682079

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAJEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHAwQACAACACAEACxAIBAACigQCBCIAACAgDgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(diphenylphosphorylmethyl)isothiourea;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
carbamimidothioic acid diphenylphosphorylmethyl ester;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
diphenylphosphorylmethyl carbamimidothioate;hydrochloride

> <PUBCHEM_IUPAC_NAME>
diphenylphosphorylmethyl carbamimidothioate;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diphenylphosphorylmethyl carbamimidothioate;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(diphenylphosphorylmethyl)isothiourea;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H15N2OPS.ClH/c15-14(16)19-11-18(17,12-7-3-1-4-8-12)13-9-5-2-6-10-13;/h1-10H,11H2,(H3,15,16);1H

> <PUBCHEM_IUPAC_INCHIKEY>
BTRNDXBAUDLQKH-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
326.0409490

> <PUBCHEM_MOLECULAR_FORMULA>
C14H16ClN2OPS

> <PUBCHEM_MOLECULAR_WEIGHT>
326.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)P(=O)(CSC(=N)N)C2=CC=CC=C2.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)P(=O)(CSC(=N)N)C2=CC=CC=C2.Cl

> <PUBCHEM_CACTVS_TPSA>
92.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
326.0409490

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  18  8
17  19  8
7  10  8
7  12  8
8  11  8
8  13  8

$$$$