93573
  -OEChem-05072413472D

 21 19  0     0  0  0  0  0  0999 V2000
    5.6720    2.0190    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.0010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.7690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    3.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    2.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    3.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    3.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3779    1.8015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.1490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930    4.5380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    2.0190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  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  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
93573

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
54

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADIihgAIAAABAAgAAAAAAAAAAAAAAAAAAAAAAAAACEAAAAAAAQAABEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
QKNYBSVHEMOAJP-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
157.0505709

> <PUBCHEM_MOLECULAR_FORMULA>
C4H12ClNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
157.59

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

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

> <PUBCHEM_CACTVS_TPSA>
86.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
157.0505709

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$