1040652
  -OEChem-05241303492D

 55 58  0     0  0  0  0  0  0999 V2000
   12.7260    1.1651    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530    2.9203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -0.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7260   -2.2990    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2260   -3.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    1.1651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260   -2.2990    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    1.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260    2.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260    1.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7260   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    0.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2260   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7260   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.7211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    3.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    3.3411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.1281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.3551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9160    2.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5360    2.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1060   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5360    0.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9160   -1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3460   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  2  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 22  1  0  0  0  0
 18 45  1  0  0  0  0
 21 22  2  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  2  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 27 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 34  2  0  0  0  0
 32 54  1  0  0  0  0
 33 34  1  0  0  0  0
 33 55  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
1040652

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
806

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgBUAAAHgQUAAAADIiB2AAywYPQQAiJAiVSUwCCAAAlChAoiBkAZMoIIDLglZGEIQhglCDoyYcdi8COwAQCAAAQAACACAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-tert-butyl-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxo-isoindoline-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-tert-butyl-2-[4-[(4-nitrophenyl)thio]phenyl]-1,3-dioxo-5-isoindolecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-tert-butyl-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-tert-butyl-2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-bis(oxidanylidene)isoindole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-tert-butyl-1,3-diketo-2-[4-[(4-nitrophenyl)thio]phenyl]isoindoline-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H21N3O5S/c1-25(2,3)26-22(29)15-4-13-20-21(14-15)24(31)27(23(20)30)16-5-9-18(10-6-16)34-19-11-7-17(8-12-19)28(32)33/h4-14H,1-3H3,(H,26,29)

> <PUBCHEM_IUPAC_INCHIKEY>
NYBJZIXXNDAZIP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
475.120192

> <PUBCHEM_MOLECULAR_FORMULA>
C25H21N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
475.51634

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)NC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)NC(=O)C1=CC2=C(C=C1)C(=O)N(C2=O)C3=CC=C(C=C3)SC4=CC=C(C=C4)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
475.120192

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  15  8
11  18  8
15  21  8
16  18  8
16  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
29  30  8
29  31  8
30  32  8
31  33  8
32  34  8
33  34  8

$$$$