Mrv1652305181722242D          

 32 32  0  0  0  0            999 V2000
   -2.7570    1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5672    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1072    0.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372   -0.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0271   -0.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4870    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768    0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -0.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7570   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6768   -1.9813    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1874    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6473    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9174    3.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773    3.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2169    1.7604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068    1.6045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8667    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0566    2.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4834    2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2935    2.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    3.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    3.0077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    3.6313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3737    1.6045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6438    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1368    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1874    1.3187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -3.6313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  2 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 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
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002387

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.COC1=CC=C2N=C3C=C(Cl)C=CC3=C(N[C@H](C)CCCN(CCCl)CCCl)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H28Cl3N3O.2ClH/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);2*1H/t16-;;/m1../s1

> <INCHI_KEY>
JETDZFFCRPFPDH-GGMCWBHBSA-N

> <FORMULA>
C23H30Cl5N3O

> <MOLECULAR_WEIGHT>
541.76

> <EXACT_MASS>
539.0831511

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.744240504361

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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>
128.1538

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.67e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2R)-5-[bis(2-chloroethyl)amino]pentan-2-yl]-6-chloro-2-methoxyacridin-9-amine dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002387

> <NAME>
Quinacrine mustard dihydrochloride

> <DRUG_DRUGBANK_ID>
DB02240

> <DRUG_NAME>
Quinacrine mustard

> <CAS_NUMBER>
4213-45-0

> <UNII>
RCB69HPY0X

$$$$