6028090
  -OEChem-05092411012D

 68 70  0     0  0  0  0  0  0999 V2000
    7.1962   -3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962   -4.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962   -2.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -3.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    0.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -4.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063   -3.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -5.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    4.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2 31  2  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 31  1  0  0  0  0
  9 54  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 65  1  0  0  0  0
 11 32  2  0  0  0  0
 12 18  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 19  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 20  2  0  0  0  0
 14 24  1  0  0  0  0
 15 23  2  0  0  0  0
 15 25  1  0  0  0  0
 16 21  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 23  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 32  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 29 61  1  0  0  0  0
 30 62  1  0  0  0  0
 30 63  1  0  0  0  0
 30 64  1  0  0  0  0
 32 33  1  0  0  0  0
 33 66  1  0  0  0  0
 33 67  1  0  0  0  0
 33 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6028090

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABgAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABAAAAHgQYQAAADQjh0AYzwYPiBAKkASRiQHDSABAhAgkMiBg4dIiKYCLAkZGXIAxwmALYyCcQAAAMAAQAACAAACAACAAAQAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(Z)-1,4-dimethylpentylideneamino]-3-(2-morpholino-5-morpholinosulfonyl-phenyl)thiourea

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(Z)-5-methylhexan-2-ylideneamino]-3-[2-(4-morpholinyl)-5-(4-morpholinylsulfonyl)phenyl]thiourea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(<I>Z</I>)-5-methylhexan-2-ylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea

> <PUBCHEM_IUPAC_NAME>
1-[(Z)-5-methylhexan-2-ylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonylphenyl)thiourea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(Z)-5-methylhexan-2-ylideneamino]-3-(2-morpholin-4-yl-5-morpholin-4-ylsulfonyl-phenyl)thiourea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(Z)-1,4-dimethylpentylideneamino]-3-(2-morpholino-5-morpholinosulfonyl-phenyl)thiourea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H35N5O4S2/c1-17(2)4-5-18(3)24-25-22(32)23-20-16-19(33(28,29)27-10-14-31-15-11-27)6-7-21(20)26-8-12-30-13-9-26/h6-7,16-17H,4-5,8-15H2,1-3H3,(H2,23,25,32)/b24-18-

> <PUBCHEM_IUPAC_INCHIKEY>
XUOGQPLABLJPEF-MOHJPFBDSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
497.21304696

> <PUBCHEM_MOLECULAR_FORMULA>
C22H35N5O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
497.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CCC(=NNC(=S)NC1=C(C=CC(=C1)S(=O)(=O)N2CCOCC2)N3CCOCC3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC/C(=N\NC(=S)NC1=C(C=CC(=C1)S(=O)(=O)N2CCOCC2)N3CCOCC3)/C

> <PUBCHEM_CACTVS_TPSA>
136

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
497.21304696

> <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>
14  20  8
14  24  8
15  23  8
15  25  8
20  23  8
24  25  8

$$$$