155704
  -OEChem-08232318353D

 39 39  0     1  0  0  0  0  0999 V2000
    4.2171   -3.3189   -0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2453    3.1972   -0.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6920   -0.1483   -2.1769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6596   -1.5071   -0.6396 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -0.0095   -0.0272 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0764    1.1266    0.5782 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2480    0.0326    0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.1160    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -1.2088   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    1.1508    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227    0.1617    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7891    0.6525    0.0753 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6923    1.1916    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4447   -1.0844    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6666    1.2336    1.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9142   -1.0424    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756   -2.1314    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4468    2.0460   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0923   -0.4578   -0.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0454    0.8248    2.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2491   -0.8286    1.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -0.9363   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5731   -1.7209   -1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2390    1.6988    1.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4983    0.8226    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014    1.4818   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2553    2.0989    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -2.0201   -0.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0924    2.1423    1.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -1.9184    0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4445   -1.6593    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8511   -2.4225    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8405    1.5303   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    2.3882   -1.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5222    0.3955    1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266    1.9063    1.2179 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9697   -3.0609   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    2.8927   -0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9036   -0.8640   -2.8134 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 37  1  0  0  0  0
  2 18  1  0  0  0  0
  2 38  1  0  0  0  0
  3 19  1  0  0  0  0
  3 39  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 18  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 19  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03274

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CC1=CC=C(C=C1)N(CCO)CCO)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H20N2O4/c14-12(13(18)19)9-10-1-3-11(4-2-10)15(5-7-16)6-8-17/h1-4,12,16-17H,5-9,14H2,(H,18,19)/t12-/m0/s1

> <INCHI_KEY>
WHGUXSYETMNGJA-LBPRGKRZSA-N

> <FORMULA>
C13H20N2O4

> <MOLECULAR_WEIGHT>
268.313

> <EXACT_MASS>
268.142307132

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.970687228926445

> <JCHEM_AVERAGE_POLARIZABILITY>
28.981346658788794

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-{4-[bis(2-hydroxyethyl)amino]phenyl}propanoic acid

> <JCHEM_LOGP>
-2.45696485866176

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.27807071485576

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.556058433393883

> <JCHEM_PKA_STRONGEST_BASIC>
9.512114951198141

> <JCHEM_POLAR_SURFACE_AREA>
107.02000000000001

> <JCHEM_REFRACTIVITY>
72.1295

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
dihydroxymelphalan

> <JCHEM_VEBER_RULE>
0

$$$$