16212082
  -OEChem-05072405172D

 41 42  0     1  0  0  0  0  0999 V2000
    2.0000    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1900    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -0.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3100    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    3.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    3.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    4.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    5.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.3100    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    5.2181    4.6900    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    3.9781    4.6900    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  2  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  ISO  3  32   2  33   2  34   2
M  END
> <PUBCHEM_COMPOUND_CID>
16212082

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
383

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAMCAAACAjhkAYywIMQQgCDACRCQwCCAAAhAgAoiAAIZIoKMCLAkZGEIAhggADYyAcQAAAAAACAAAAAAAAAAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(4-nitrophenyl)azo-N-(2,2,2-trideuterioethyl)anilino]ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(4-nitrophenyl)azo-N-(2,2,2-trideuterioethyl)anilino]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-[(4-nitrophenyl)diazenyl]-<I>N</I>-(2,2,2-trideuterioethyl)anilino]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[4-[(4-nitrophenyl)diazenyl]-N-(2,2,2-trideuterioethyl)anilino]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[4-[(4-nitrophenyl)diazenyl]phenyl]-(2,2,2-trideuterioethyl)amino]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(4-nitrophenyl)azo-N-(2,2,2-trideuterioethyl)anilino]ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/i1D3

> <PUBCHEM_IUPAC_INCHIKEY>
FOQABOMYTOFLPZ-FIBGUPNXSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
317.15672069

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
317.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H]C([2H])([2H])CN(CCO)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
94

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
317.15672069

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
3

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
10  13  8
12  15  8
13  16  8
15  17  8
16  17  8
18  19  8
18  20  8
19  22  8
20  23  8
21  22  8
21  23  8

$$$$