Mrv2304 08232322352D          

 19 19  0  0  1  0            999 V2000
    0.2062    1.7862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    1.7862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4437    1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062   -1.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0312   -1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4437   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2687   -2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2062   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312   -2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437   -3.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4437    2.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0312    3.2151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2687    2.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03274

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03274

> <NAME>
Dihydroxy-melphalan

$$$$