Mrv1909 03012119332D          

 31 32  0  0  0  0            999 V2000
    3.9295    0.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -0.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4997    1.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.6164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2128    0.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2118    2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9335    3.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6502    2.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9308    1.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    1.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3663    3.0833    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841    0.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    1.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    0.2040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0708    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7914   -1.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5034    0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7890    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.0252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5194   -3.0908    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5151   -2.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2283   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6532   -1.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9376   -0.6107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663   -0.6042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3564   -0.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 13  4  1  0  0  0  0
 11  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  1  0  0  0
 12  8  1  0  0  0  0
 11  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 16 31  1  1  0  0  0
 23 15  1  0  0  0  0
 17 13  1  0  0  0  0
 17 14  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 20  1  0  0  0  0
 23 18  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  2  0  0  0  0
 22 21  1  0  0  0  0
 23 22  2  0  0  0  0
 27 24  1  0  0  0  0
 29 24  1  0  0  0  0
 27 26  1  0  0  0  0
 26 25  1  0  0  0  0
 30 28  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03272

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H26Cl2FN3O3/c23-9-11-28(12-10-24)18-7-3-15(4-8-18)13-19(26)21(29)27-20(22(30)31)14-16-1-5-17(25)6-2-16/h1-8,19-20H,9-14,26H2,(H,27,29)(H,30,31)/t19-,20-/m0/s1

> <INCHI_KEY>
OAEMSIFAXHTNOJ-PMACEKPBSA-N

> <FORMULA>
C22H26Cl2FN3O3

> <MOLECULAR_WEIGHT>
470.37

> <EXACT_MASS>
469.1335253

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07671792209725858

> <JCHEM_AVERAGE_POLARIZABILITY>
47.75665432695068

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
1.5125162533451504

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.22560797382025

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6739306428278846

> <JCHEM_PKA_STRONGEST_BASIC>
8.074784850977888

> <JCHEM_POLAR_SURFACE_AREA>
95.66

> <JCHEM_REFRACTIVITY>
120.36429999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03272

> <NAME>
Desethyl Melphalan Flufenamide

> <UNII>
S9Q98LTJ9E

$$$$