165271
  -OEChem-01131113482D

 21 21  0     1  0  0  0  0  0999 V2000
    5.8475    1.3044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -0.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    0.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122   -0.3429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5691   -1.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1043    0.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4411   -0.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.5595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0577   -1.3938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7758    1.1610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5295    0.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7240   -0.2371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   -1.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734    0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -0.8946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7186    1.9108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  0  0  0  0
  5  2  1  1  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
165271

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
99

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAQCAAACCjhlgYtkBbJkgCgARRnZAAAgC2xEqABUYA4cAiCeAJA2QGUQAAMkAJAQCCwEAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(2S)-2-amino-3-(1H-imidazol-5-yl)-1-propanol

> <PUBCHEM_IUPAC_NAME>
(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2S)-2-azanyl-3-(1H-imidazol-5-yl)propan-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2S)-2-amino-3-(1H-imidazol-5-yl)propan-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZQISRDCJNBUVMM-YFKPBYRVSA-N

> <PUBCHEM_XLOGP3_AA>
-1.2

> <PUBCHEM_EXACT_MASS>
141.090212

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
141.17104

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(NC=N1)CC(CO)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(NC=N1)C[C@@H](CO)N

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
141.090212

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
007A1BC100020001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

> <PUBCHEM_BONDANNOTATIONS>
5  2  5
3  10  8
3  7  8
4  10  8
4  9  8
7  9  8

$$$$