4207095
  -OEChem-06181301132D

 34 36  0     1  0  0  0  0  0999 V2000
    8.7040   -1.2413    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3374    0.4515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -0.5008    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5274    0.4118    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5274    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -0.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6613    1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3934    1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    0.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -1.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -1.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0798    0.6933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    2.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7034    1.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9303    2.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9713    2.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    2.2218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513    1.3748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834    2.4487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -2.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -2.4992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1459   -2.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -0.5812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.1654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  3  2  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
4207095

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
349

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAHAAEAAAADQiBGAAywIAQQACBAiRCQwCCAAAgAgAoiAAAZIoIICKAkZGAIABggAAIyAcQgMAOiAAAQAAQAAAQAACAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-isopropyl-2-nitro-9H-fluorene

> <PUBCHEM_IUPAC_CAS_NAME>
2-nitro-9-propan-2-yl-9H-fluorene

> <PUBCHEM_IUPAC_NAME>
2-nitro-9-propan-2-yl-9H-fluorene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-nitro-9-propan-2-yl-9H-fluorene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-isopropyl-2-nitro-9H-fluorene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15NO2/c1-10(2)16-14-6-4-3-5-12(14)13-8-7-11(17(18)19)9-15(13)16/h3-10,16H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
NFPGPULJXGEQHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
253.110279

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
253.2958

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
45.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.110279

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  16  8
13  18  8
14  17  8
15  19  8
16  17  8
18  19  8
4  5  3
6  12  8
6  8  8
7  13  8
7  9  8
8  14  8
9  15  8

$$$$