2755
  -OEChem-05132410552D

 33 33  0     1  0  0  0  0  0999 V2000
    3.7320    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6550    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.5724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 31  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 16  3  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2755

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
258

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADDzhmAYywILAAgCQBiRCQACiAAAgAgAIiIAIbIgKtiKAkZGEcABk0AGY2A+Q0OEOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-5-[1-hydroxy-2-(isopropylamino)ethyl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile

> <PUBCHEM_IUPAC_NAME>
2-amino-5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-5-[1-oxidanyl-2-(propan-2-ylamino)ethyl]benzenecarbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-5-[1-hydroxy-2-(isopropylamino)ethyl]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H17N3O/c1-8(2)15-7-12(16)9-3-4-11(14)10(5-9)6-13/h3-5,8,12,15-16H,7,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
BUXRLJCGHZZYNE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.7

> <PUBCHEM_EXACT_MASS>
219.137162174

> <PUBCHEM_MOLECULAR_FORMULA>
C12H17N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
219.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.137162174

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
5  1  3
11  13  8
12  14  8
13  15  8
14  15  8
8  11  8
8  12  8

$$$$