9879175
  -OEChem-05062401192D

 44 45  0     1  0  0  0  0  0999 V2000
    9.8622   -1.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2105    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8718    1.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680    0.7072    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1301   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301   -0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6301   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8747    0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4762    0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976   -2.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947   -2.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9401    0.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0932   -0.1410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0932   -1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201   -2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1671   -2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.3376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.9716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5741    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9541    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8421    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2220    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -1.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 44  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 20  2  0  0  0  0
 16 35  1  0  0  0  0
 17 21  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 21 43  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
9879175

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
381

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAACxAAAAHgAUCAAADijhmAYywIPQQgCBAiRCQwCCAAAhAgAoiIAIZIoIMCLA0ZGEYAhmkADIyAeQ0OMPAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methyl-propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methyl-1-propanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol

> <PUBCHEM_IUPAC_NAME>
2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methylpropan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methyl-propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[4-(dimethylamino)-6-nitro-1,2,3,4-tetrahydroquinolin-2-yl]-2-methyl-propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23N3O3/c1-15(2,9-19)14-8-13(17(3)4)11-7-10(18(20)21)5-6-12(11)16-14/h5-7,13-14,16,19H,8-9H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
YNYAUBNZRZVNLX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.3

> <PUBCHEM_EXACT_MASS>
293.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
293.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CO)C1CC(C2=C(N1)C=CC(=C2)[N+](=O)[O-])N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CO)C1CC(C2=C(N1)C=CC(=C2)[N+](=O)[O-])N(C)C

> <PUBCHEM_CACTVS_TPSA>
81.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
293.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
11  16  8
12  17  8
16  20  8
17  21  8
20  21  8
10  5  3
7  8  3

$$$$