Mrv1909 05201914532D          

 27 28  0  0  0  0            999 V2000
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    1.4288   -1.1997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5150   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2295   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0874   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8019   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5163   -3.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2308   -2.0202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2093   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6157   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8532   -1.0282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0907   -1.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5032   -2.4571    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  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  1  0  0  0  0
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 19 20  2  0  0  0  0
  2 20  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15147

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(CCCCCCC(=O)NO)=NC2=CC(=CC=C12)N(CCCl)CCCl

> <INCHI_IDENTIFIER>
InChI=1S/C19H28Cl2N4O2/c1-24-17-9-8-15(25(12-10-20)13-11-21)14-16(17)22-18(24)6-4-2-3-5-7-19(26)23-27/h8-9,14,27H,2-7,10-13H2,1H3,(H,23,26)

> <INCHI_KEY>
GISXTRIGVCKQBX-UHFFFAOYSA-N

> <FORMULA>
C19H28Cl2N4O2

> <MOLECULAR_WEIGHT>
415.36

> <EXACT_MASS>
414.1589316

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.01983941195048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{5-[bis(2-chloroethyl)amino]-1-methyl-1H-1,3-benzodiazol-2-yl}-N-hydroxyheptanamide

> <ALOGPS_LOGP>
4.61

> <JCHEM_LOGP>
3.7227934753729106

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.28717943306302

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.916229892179565

> <JCHEM_PKA_STRONGEST_BASIC>
7.204520939025432

> <JCHEM_POLAR_SURFACE_AREA>
70.39

> <JCHEM_REFRACTIVITY>
110.30519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15147

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tinostamustine

> <SYNONYMS>
Tinostamustine

> <SALTS>
Tinostamustine hydrochloride

$$$$