76639
  DSViewer          3D                             0

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.1458    4.4861   -0.0001 O   0  0  0  0  0  0  0  0  0  1
    4.1671    1.9809   -0.0004 N   0  0  0  0  0  0  0  0  0  2
    2.9092   -0.6379    0.0003 C   0  0  0  0  0  0  0  0  0  3
    2.8815    1.0692    0.0001 C   0  0  0  0  0  0  0  0  0  4
    1.7355   -1.3086    0.0008 C   0  0  0  0  0  0  0  0  0  5
    4.1539   -1.5047   -0.0003 C   0  0  0  0  0  0  0  0  0  6
    1.6592   -2.8235    0.0009 C   0  0  0  0  0  0  0  0  0  7
    4.0719   -2.8574   -0.0002 C   0  0  0  0  0  0  0  0  0  8
    2.7712   -3.5545    0.0003 C   0  0  0  0  0  0  0  0  0  9
    4.1541    3.2617   -0.0001 C   0  0  0  0  0  0  0  0  0 10
    2.3206    1.3535    0.8904 H   0  0  0  0  0  0  0  0  0 11
    2.3200    1.3534   -0.8899 H   0  0  0  0  0  0  0  0  0 12
    0.8068   -0.7380    0.0012 H   0  0  0  0  0  0  0  0  0 13
    5.1350   -1.0296   -0.0007 H   0  0  0  0  0  0  0  0  0 14
    0.6871   -3.3166    0.0013 H   0  0  0  0  0  0  0  0  0 15
    4.9897   -3.4454   -0.0006 H   0  0  0  0  0  0  0  0  0 16
    2.7223   -4.6434    0.0003 H   0  0  0  0  0  0  0  0  0 17
  1 10  2  0  0  0
  2  4  1  0  0  0
  2 10  2  0  0  0
  3  4  1  0  0  0
  3  5  2  0  0  0
  3  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  6  8  2  0  0  0
  6 14  1  0  0  0
  7  9  2  0  0  0
  7 15  1  0  0  0
  8  9  1  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76639

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
132

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYByIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAADADBGAQwAIIAAACoAiBCFACCAAAgAAAIiAAABIgIICKAkRGAIABggAAIiAcQgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
isocyanatomethylbenzene

> <PUBCHEM_IUPAC_CAS_NAME>
isocyanatomethylbenzene

> <PUBCHEM_IUPAC_NAME>
isocyanatomethylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
isocyanatomethylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
isocyanatomethylbenzene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2

> <PUBCHEM_IUPAC_INCHIKEY>
YDNLNVZZTACNJX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
133.053

> <PUBCHEM_MOLECULAR_FORMULA>
C8H7NO

> <PUBCHEM_MOLECULAR_WEIGHT>
133.147

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CN=C=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CN=C=O

> <PUBCHEM_CACTVS_TPSA>
29.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
133.053

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
3  5  8
3  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$
