9566953
  -OEChem-05082423322D

 41 43  0     1  0  0  0  0  0999 V2000
    3.3566   -0.3100    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    4.9147    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6843   -2.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2045   -2.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -2.6578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579    0.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    1.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    2.3261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444   -1.1190    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9444   -1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534   -2.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -3.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -4.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -4.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    0.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3104   -5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5784   -5.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -5.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    4.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    5.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    5.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320   -1.2160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509   -0.9901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.5024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -3.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -3.8478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -5.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0414   -5.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4444   -6.2778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0100    1.2745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    0.2065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    3.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    3.6472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    2.9658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    2.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    5.5611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415    6.2643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  2  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9566953

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
587

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAABwAAAHgQYAAAACAiF0ACzwYNAAAisASVycACDAIBhChBIiBkwZJgIILLgkZGEIAhghCDoyAcVAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,5-dioxo-1-phenyl-pyrrolidin-3-yl)-3-[(E)-1-(2-thienyl)ethylideneamino]isothiourea

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioic acid (2,5-dioxo-1-phenyl-3-pyrrolidinyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dioxo-1-phenylpyrrolidin-3-yl) <I>N</I>&apos;-[(<I>E</I>)-1-thiophen-2-ylethylideneamino]carbamimidothioate

> <PUBCHEM_IUPAC_NAME>
(2,5-dioxo-1-phenylpyrrolidin-3-yl) N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,5-bis(oxidanylidene)-1-phenyl-pyrrolidin-3-yl] N'-[(E)-1-thiophen-2-ylethylideneamino]carbamimidothioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,5-diketo-1-phenyl-pyrrolidin-3-yl)-3-[(E)-1-(2-thienyl)ethylideneamino]isothiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N4O2S2/c1-11(13-8-5-9-24-13)19-20-17(18)25-14-10-15(22)21(16(14)23)12-6-3-2-4-7-12/h2-9,14H,10H2,1H3,(H2,18,20)/b19-11+

> <PUBCHEM_IUPAC_INCHIKEY>
PQOSJXZNDUUZQP-YBFXNURJSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
372.07146811

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N4O2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
372.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NN=C(N)SC1CC(=O)N(C1=O)C2=CC=CC=C2)C3=CC=CS3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\N=C(/N)\SC1CC(=O)N(C1=O)C2=CC=CC=C2)/C3=CC=CS3

> <PUBCHEM_CACTVS_TPSA>
142

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.07146811

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9  1  3
13  14  8
13  15  8
14  17  8
15  18  8
17  19  8
18  19  8
2  21  8
2  25  8
21  22  8
22  24  8
24  25  8

$$$$