4241995
  -OEChem-06191309122D

 36 37  0     1  0  0  0  0  0999 V2000
    5.4641   -3.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  3  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  CHG  2   3   1  20  -1
M  END
> <PUBCHEM_COMPOUND_CID>
4241995

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
344

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIAAAAADC7hmCYyBoIABACQAiBCAACCCAAgJQAIiAAEDogMJiKFsxuCOCDmwBEIqAeQwOAOACACIAAIAAAAQARAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyloxy-5-chloro-1-(1-isocyanoethyl)-3-methyl-benzene

> <PUBCHEM_IUPAC_CAS_NAME>
5-chloro-1-(1-isocyanoethyl)-3-methyl-2-phenylmethoxybenzene

> <PUBCHEM_IUPAC_NAME>
5-chloro-1-(1-isocyanoethyl)-3-methyl-2-phenylmethoxybenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-chloranyl-1-(1-isocyanoethyl)-3-methyl-2-phenylmethoxy-benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzoxy-5-chloro-1-(1-isocyanoethyl)-3-methyl-benzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16ClNO/c1-12-9-15(18)10-16(13(2)19-3)17(12)20-11-14-7-5-4-6-8-14/h4-10,13H,11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
FWKSICCQHYJPHJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
285.092042

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16ClNO

> <PUBCHEM_MOLECULAR_WEIGHT>
285.76804

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1OCC2=CC=CC=C2)C(C)[N+]#[C-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1OCC2=CC=CC=C2)C(C)[N+]#[C-])Cl

> <PUBCHEM_CACTVS_TPSA>
13.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
285.092042

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
4  5  8
4  8  8
5  7  8
6  10  3
7  9  8
8  12  8
9  12  8

$$$$