66510786
  -OEChem-06012017483D

 27 27  0     1  0  0  0  0  0999 V2000
    1.2785    2.2450    0.3201 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806   -2.2205    0.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5676    0.5762    0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259   -0.7645    0.2390 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.9792   -0.3391 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2219   -0.0029    0.2498 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2490    0.5178   -0.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -1.3650   -0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    0.2279    1.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0620    0.3818   -1.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -0.1977    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -0.0438   -1.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906   -0.3335    0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    1.1604   -1.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.1503    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4476   -1.2648   -1.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2367   -1.8517   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1431    0.3354    1.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6802    0.6032   -2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513   -0.0471    0.5413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6156    1.4545    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    2.0958    1.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623   -0.4188    2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0063   -0.1462   -2.0550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -3.0693   -0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8162   -0.8623   -0.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.9737    1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 25  1  0  0  0  0
  3  6  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03165

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HOSHJSFGXZIFCZ-RKDXNWHRSA-N/SDF?record_type=3d

> <SMILES>
N[C@H](CO)[C@H](O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O2/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8-9,12-13H,5,10-11H2/t8-,9-/m1/s1

> <INCHI_KEY>
HOSHJSFGXZIFCZ-RKDXNWHRSA-N

> <FORMULA>
C9H14N2O2

> <MOLECULAR_WEIGHT>
182.223

> <EXACT_MASS>
182.105527699

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9889081548572627

> <JCHEM_AVERAGE_POLARIZABILITY>
19.45972381167975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R)-2-amino-1-(4-aminophenyl)propane-1,3-diol

> <ALOGPS_LOGP>
-1.06

> <JCHEM_LOGP>
-0.9905815859999999

> <ALOGPS_LOGS>
-1.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.165041512620352

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.882781963528668

> <JCHEM_PKA_STRONGEST_BASIC>
8.891798811256916

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
51.1568

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,14R)-9-methoxy-11-oxa-4-azatetracyclo[8.6.1.0^{1,12}.0^{6,17}]heptadeca-6(17),7,9,15-tetraen-14-ol

> <JCHEM_VEBER_RULE>
0

$$$$