6503
  -OEChem-04192412182D

 19 18  0     0  0  0  0  0  0999 V2000
    5.1350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3779   -0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930    2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -2.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  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
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
54

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADIihgAIAAABAAgAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAQAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-amino-2-(hydroxymethyl)propane-1,3-diol

> <PUBCHEM_IUPAC_CAS_NAME>
2-amino-2-(hydroxymethyl)propane-1,3-diol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-amino-2-(hydroxymethyl)propane-1,3-diol

> <PUBCHEM_IUPAC_NAME>
2-amino-2-(hydroxymethyl)propane-1,3-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanyl-2-(hydroxymethyl)propane-1,3-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-amino-2-methylol-propane-1,3-diol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H11NO3/c5-4(1-6,2-7)3-8/h6-8H,1-3,5H2

> <PUBCHEM_IUPAC_INCHIKEY>
LENZDBCJOHFCAS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-2.9

> <PUBCHEM_EXACT_MASS>
121.07389321

> <PUBCHEM_MOLECULAR_FORMULA>
C4H11NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
121.14

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(CO)(CO)N)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(CO)(CO)N)O

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
121.07389321

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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

$$$$