51342417
  -OEChem-05042407292D

 56 59  0     0  0  0  0  0  0999 V2000
    4.7026    1.4117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195   -0.9677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    0.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.5332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    1.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    1.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5116    0.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    1.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    2.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    3.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9064    4.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3454    2.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    3.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    3.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    4.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3187    5.0647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3077    5.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7254    5.9783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7199    6.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0044    0.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7325    0.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0098    0.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    2.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9857    3.6889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0690    2.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9620    2.0978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6919    3.7470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3031    3.5777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    3.8587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7020    4.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.2728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9243    5.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3610    6.4799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9721    6.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.3928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  2  0  0  0  0
  3 21  2  0  0  0  0
  4 30  1  0  0  0  0
  4 33  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  2  0  0  0  0
  6 15  1  0  0  0  0
  7 21  1  0  0  0  0
  7 24  1  0  0  0  0
  7 46  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 14 19  2  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 40  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 20  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  2  0  0  0  0
 23 45  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 27  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  1  0  0  0  0
 26 48  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  1  0  0  0  0
 28 49  1  0  0  0  0
 29 32  2  0  0  0  0
 29 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 52  1  0  0  0  0
 32 53  1  0  0  0  0
 33 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51342417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
733

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAABUAAAHgQQAAAADAzB2AYzxoPABAioAiVSdACCGAFhIhAJiAAObMgMJiLEuZuEMChk1hHI6YewwAAOAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-2-(3-benzyl-2-benzylimino-4-oxo-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-N-(4-methoxyphenyl)-2-[4-oxo-3-(phenylmethyl)-2-(phenylmethyl)imino-5-thiazolidinylidene]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>)-2-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-<I>N</I>-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_NAME>
(2E)-2-(3-benzyl-2-benzylimino-4-oxo-1,3-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-N-(4-methoxyphenyl)-2-[4-oxidanylidene-3-(phenylmethyl)-2-(phenylmethyl)imino-1,3-thiazolidin-5-ylidene]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-2-(3-benzyl-2-benzylimino-4-keto-thiazolidin-5-ylidene)-N-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H23N3O3S/c1-32-22-14-12-21(13-15-22)28-24(30)16-23-25(31)29(18-20-10-6-3-7-11-20)26(33-23)27-17-19-8-4-2-5-9-19/h2-16H,17-18H2,1H3,(H,28,30)/b23-16+,27-26?

> <PUBCHEM_IUPAC_INCHIKEY>
QTVMZKRLOJBNAV-GQUXDKRHSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
457.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C26H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
457.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC(=O)C=C2C(=O)N(C(=NCC3=CC=CC=C3)S2)CC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC(=O)/C=C/2\C(=O)N(C(=NCC3=CC=CC=C3)S2)CC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
457.14601278

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  13  8
10  14  8
13  18  8
14  19  8
17  22  8
17  23  8
18  20  8
19  20  8
22  25  8
23  26  8
24  28  8
24  29  8
25  27  8
26  27  8
28  31  8
29  32  8
30  31  8
30  32  8

$$$$