Mrv1909 03012119312D          

 33 34  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    2.6827    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
    4.6454    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
    5.3664    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
    1.0709    1.4414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3567    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565    0.2040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0709    0.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0698   -0.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7915   -1.0330    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
   -1.7891    0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722    0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2246   -1.0253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5195   -3.0908    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.2649    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   -0.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3664   -0.6043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    0.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6427    0.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  4  1  0  0  0  0
 33  1  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
 33 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16627

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H30Cl2FN3O3/c1-2-33-24(32)22(16-18-3-7-19(27)8-4-18)29-23(31)21(28)15-17-5-9-20(10-6-17)30(13-11-25)14-12-26/h3-10,21-22H,2,11-16,28H2,1H3,(H,29,31)/t21-,22-/m0/s1

> <INCHI_KEY>
YQZNKYXGZSVEHI-VXKWHMMOSA-N

> <FORMULA>
C24H30Cl2FN3O3

> <MOLECULAR_WEIGHT>
498.42

> <EXACT_MASS>
497.1648254

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9221828745127373

> <JCHEM_AVERAGE_POLARIZABILITY>
52.15832092269761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
4.279849917

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.111557851344813

> <JCHEM_PKA_STRONGEST_BASIC>
8.073758682755772

> <JCHEM_POLAR_SURFACE_AREA>
84.66

> <JCHEM_REFRACTIVITY>
129.88199999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
N-demethyldiltiazem

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16627

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Melphalan flufenamide

> <SYNONYMS>
Melflufen; Melphalan flufenamide; MFF

> <PRODUCTS>
Pepaxti; Pepaxto

> <INTERNATIONAL_BRANDS>
Pepaxto

> <SALTS>
Melphalan flufenamide hydrochloride

$$$$