59344590
  -OEChem-06282409282D

 21 21  0     0  0  0  0  0  0999 V2000
    2.8660   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1550    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
    4.5981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6550    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
    3.9441   -1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59344590

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
152

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAQCAAADAihmAIwyIBABgCIAiRCSACCAAAgAgAIiAAAbIgYJiKAsZmAMABk0AEM6AeQ0CEOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(4-aminophenyl)methyl hydrogen carbonate

> <PUBCHEM_IUPAC_CAS_NAME>
carbonic acid (4-aminophenyl)methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
(4-aminophenyl)methyl hydrogen carbonate

> <PUBCHEM_IUPAC_NAME>
(4-aminophenyl)methyl hydrogen carbonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-aminophenyl)methyl hydrogen carbonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
carbonic acid (4-aminobenzyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H9NO3/c9-7-3-1-6(2-4-7)5-12-8(10)11/h1-4H,5,9H2,(H,10,11)

> <PUBCHEM_IUPAC_INCHIKEY>
RUDRNCYNVWQMEJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.4

> <PUBCHEM_EXACT_MASS>
167.058243149

> <PUBCHEM_MOLECULAR_FORMULA>
C8H9NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
167.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1COC(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1COC(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
72.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
167.058243149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
5  7  8
5  8  8
7  10  8
8  11  8
9  10  8
9  11  8

$$$$
