Mrv1652312081619462D          

 20 19  0  0  1  0            999 V2000
   -0.9401   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    0.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    0.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -0.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -1.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888   -2.2362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4888   -3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256   -3.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033   -1.8237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2256    1.4763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9401    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546    3.1263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    1.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4888    2.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    3.1263    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  6  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001019

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H18Cl2N2O2.ClH/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19;/h1-4,12H,5-9,16H2,(H,18,19);1H/t12-;/m0./s1

> <INCHI_KEY>
OUUYBRCCFUEMLH-YDALLXLXSA-N

> <FORMULA>
C13H19Cl3N2O2

> <MOLECULAR_WEIGHT>
341.66

> <EXACT_MASS>
340.051211

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
31.383697992811737

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.22

> <JCHEM_LOGP>
0.25219622473316816

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2884430296765705

> <JCHEM_PKA_STRONGEST_BASIC>
9.512487752295659

> <JCHEM_POLAR_SURFACE_AREA>
66.55999999999999

> <JCHEM_REFRACTIVITY>
78.2315

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
melphalan hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001019

> <NAME>
Melphalan hydrochloride

> <DRUG_DRUGBANK_ID>
DB01042

> <DRUG_NAME>
Melphalan

> <CAS_NUMBER>
3223-07-2

> <UNII>
1VXP4V453T

$$$$