Mrv1652305181722202D          

 30 32  0  0  0  0            999 V2000
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    0.7145   -2.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4287    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.4126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289   -0.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5721    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2866    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    2.4751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1  2  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  4  1  0  0  0  0
  8  6  2  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  2  0  0  0  0
  9 10  1  0  0  0  0
 15 10  1  0  0  0  0
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 12  7  2  0  0  0  0
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 14  9  2  0  0  0  0
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 18 16  1  0  0  0  0
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 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 27 22  1  0  0  0  0
 29 23  1  0  0  0  0
 25 24  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02240

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC2=C(NC(C)CCCN(CCCl)CCCl)C3=CC=C(Cl)C=C3N=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28Cl3N3O/c1-16(4-3-11-29(12-9-24)13-10-25)27-23-19-7-5-17(26)14-22(19)28-21-8-6-18(30-2)15-20(21)23/h5-8,14-16H,3-4,9-13H2,1-2H3,(H,27,28)

> <INCHI_KEY>
UKOBAUFLOGFCMV-UHFFFAOYSA-N

> <FORMULA>
C23H28Cl3N3O

> <MOLECULAR_WEIGHT>
468.85

> <EXACT_MASS>
467.1297956

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
50.90590045742113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{5-[bis(2-chloroethyl)amino]pentan-2-yl}-6-chloro-2-methoxyacridin-9-amine

> <ALOGPS_LOGP>
6.74

> <JCHEM_LOGP>
5.766900736666667

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
8.383203671423509

> <JCHEM_POLAR_SURFACE_AREA>
37.39

> <JCHEM_REFRACTIVITY>
128.15379999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quinacrine mustard

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02240

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02733

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Quinacrine mustard

> <SALTS>
Quinacrine mustard dihydrochloride

$$$$