229857
  -OEChem-06191302232D

 19 20  0     0  0  0  0  0  0999 V2000
    2.0000   -1.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1244    2.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    2.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8147    2.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3397    2.8536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
229857

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
122

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByIAAAAAAAAAAAAAAAFgAAAAAAAAAwAAAAAAAAAAABAAAAHgAACAAACAzBkAQwxoMAAgCAACRCQACCAAAhIgAIiAAObIgIJiLCkZOEcAhmwBnI2AeQUAMAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(aziridin-1-yl)phenol

> <PUBCHEM_IUPAC_CAS_NAME>
3-(1-aziridinyl)phenol

> <PUBCHEM_IUPAC_NAME>
3-(aziridin-1-yl)phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(aziridin-1-yl)phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-ethyleniminophenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9NO/c10-8-3-1-2-7(6-8)9-4-5-9/h1-3,6,10H,4-5H2

> <PUBCHEM_IUPAC_INCHIKEY>
HRHQMCICSZCKQH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.5

> <PUBCHEM_EXACT_MASS>
135.068414

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO

> <PUBCHEM_MOLECULAR_WEIGHT>
135.16316

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN1C2=CC(=CC=C2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN1C2=CC(=CC=C2)O

> <PUBCHEM_CACTVS_TPSA>
23.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
135.068414

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$