6950298
  -OEChem-10051723573D

 22 22  0     1  0  0  0  0  0999 V2000
   -3.1892   -1.3582    0.2121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455    1.8114   -0.6025 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7919    0.5976    0.8813 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7782   -0.6025   -0.7060 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5590    0.3376   -0.3783 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6004   -0.0812    0.7436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118    0.0351   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8409   -0.1507    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4348   -0.8810   -0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9602    0.2917    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3025   -0.1480   -1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002    0.5920    1.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -1.0841    1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3104    0.5690    0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6827    0.3358   -0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0761    2.1259   -1.3521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4911    2.0769   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6808    2.3471    0.2439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6798    1.2565    1.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9933   -1.5956   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9003    0.7520    0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1255   -1.4934    0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  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  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB03811

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZQISRDCJNBUVMM-YFKPBYRVSA-O/SDF?record_type=3d

> <SMILES>
[H][C@@]([NH3+])(CO)CC1=CN=CN1

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

> <INCHI_KEY>
ZQISRDCJNBUVMM-YFKPBYRVSA-O

> <FORMULA>
C6H12N3O

> <MOLECULAR_WEIGHT>
142.181

> <EXACT_MASS>
142.097488439

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
15.04944483836164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-aminium

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-1.6698298503333333

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
15.128179925243142

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.445305409985384

> <JCHEM_PKA_STRONGEST_BASIC>
9.405190517544417

> <JCHEM_POLAR_SURFACE_AREA>
76.55

> <JCHEM_REFRACTIVITY>
49.484399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-1-hydroxy-3-(3H-imidazol-4-yl)propan-2-aminium

> <JCHEM_VEBER_RULE>
0

$$$$