6422124
  -OEChem-05042406152D

 38 40  0     0  0  0  0  0  0999 V2000
    4.2647    4.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307   -0.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -4.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8987   -4.9524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    4.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9968    4.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4967    4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    2.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9967    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1307    0.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -2.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2647   -0.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3987   -3.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -4.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -4.9524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1572    3.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1044    3.4758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794    4.2985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717    5.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0218    5.3510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337    2.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    2.3964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768   -2.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8753   -1.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5337    0.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7278    0.7764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1866   -1.8310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -2.5213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0526   -0.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -1.0212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7973   -3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -5.4540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 18  1  0  0  0  0
  3 20  1  0  0  0  0
  3 36  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 19  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6422124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
322

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGAAAAWAAAAAwAAAAAAAAAAABwAAAHgAQAAAADQzhngY9lpbJlACoA7R3ZAACiC21MqAJ2YE+eMiMbjLEvRqWOSCs0BNI6ae43OLOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
cyclopropyl-[4-[3-(1<I>H</I>-imidazol-5-yl)propoxy]phenyl]methanone

> <PUBCHEM_IUPAC_NAME>
cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclopropyl-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N2O2/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14/h5-8,10-12H,1-4,9H2,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
ACQBHJXEAYTHCY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
270.136827821

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
270.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CC1C(=O)C2=CC=C(C=C2)OCCCC3=CN=CN3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC1C(=O)C2=CC=C(C=C2)OCCCC3=CN=CN3

> <PUBCHEM_CACTVS_TPSA>
55

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
270.136827821

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  14  8
13  14  8
18  19  8
3  18  8
3  20  8
4  19  8
4  20  8
9  10  8
9  11  8

$$$$