9718585
  -OEChem-05072416082D

 40 42  0     0  0  0  0  0  0999 V2000
    6.4302   -1.7436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    4.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -1.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -3.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701   -0.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    4.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -3.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8611   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791   -2.0526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    1.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    3.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5361    0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    1.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    2.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -5.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    4.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    5.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2714   -1.8610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5345   -3.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -3.1417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056   -4.7910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730   -0.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391    1.2252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1332    2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9391    2.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -4.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -6.1016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -5.9323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9992    4.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0221    5.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021    6.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7821    5.5352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 23  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 14  1  0  0  0  0
  6 23  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
 11 18  1  0  0  0  0
 11 27  1  0  0  0  0
 12 19  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 22  2  0  0  0  0
 18 34  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9718585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
531

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABQAAAHgQYAAAADAjBmAQzwILAAACsAjV3UACSAAAhAgkMiAAoZJiIIKLAkZGEIAh4nALIyAcQgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[(E)-(5-phenyl-2-thioxo-1H-imidazol-3-yl)iminomethyl]phenyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[(E)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[(<I>E</I>)-(5-phenyl-2-sulfanylidene-1<I>H</I>-imidazol-3-yl)iminomethyl]phenyl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[(E)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]phenyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[(E)-(5-phenyl-2-sulfanylidene-1H-imidazol-3-yl)iminomethyl]phenyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[(E)-(4-phenyl-2-thioxo-4-imidazolin-1-yl)iminomethyl]phenyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16N4OS/c1-13(23)20-16-9-7-14(8-10-16)11-19-22-12-17(21-18(22)24)15-5-3-2-4-6-15/h2-12H,1H3,(H,20,23)(H,21,24)/b19-11+

> <PUBCHEM_IUPAC_INCHIKEY>
MULSFTBNDUSDTI-YBFXNURJSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
336.10448232

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
336.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)C=NN2C=C(NC2=S)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)/C=N/N2C=C(NC2=S)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
88.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
336.10448232

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  18  8
12  19  8
13  16  8
13  17  8
14  20  8
14  21  8
16  20  8
17  21  8
18  22  8
19  22  8
3  10  8
3  9  8
4  10  8
4  7  8
7  9  8
8  11  8
8  12  8

$$$$