Mrv0541 08221314492D          

 34 34  0  0  0  0            999 V2000
    0.4465   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3044    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8403   -1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7334    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5548   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4478   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679   -0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2679    1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1258   -1.1859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.3609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824   -1.5984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8755    0.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2692   -1.5984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1623    0.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4113    0.8766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4465    2.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6969   -0.3609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1610    1.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4016    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.2484    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17 13  2  0  0  0  0
 18 14  2  0  0  0  0
 18 17  1  0  0  0  0
 19 15  2  0  0  0  0
 20 16  2  0  0  0  0
 20 19  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 22 18  1  0  0  0  0
 22 20  1  0  0  0  0
 23  5  1  0  0  0  0
 23  9  1  0  0  0  0
 24  6  1  0  0  0  0
 24 10  1  0  0  0  0
 25  7  1  0  0  0  0
 25 13  1  0  0  0  0
 26  8  1  0  0  0  0
 26 14  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 30 16  1  0  0  0  0
 31 21  2  0  0  0  0
 32 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000121

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.Cl.OCCNCCNC1=C2C(=O)C3=C(O)C=CC(O)=C3C(=O)C2=C(NCCNCCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H28N4O6.2ClH/c27-11-9-23-5-7-25-13-1-2-14(26-8-6-24-10-12-28)18-17(13)21(31)19-15(29)3-4-16(30)20(19)22(18)32;;/h1-4,23-30H,5-12H2;2*1H

> <INCHI_KEY>
ZAHQPTJLOCWVPG-UHFFFAOYSA-N

> <FORMULA>
C22H30Cl2N4O6

> <MOLECULAR_WEIGHT>
517.403

> <EXACT_MASS>
516.154240126

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9299339364769326

> <JCHEM_AVERAGE_POLARIZABILITY>
47.924662700458

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dihydroxy-5,8-bis({2-[(2-hydroxyethyl)amino]ethyl}amino)-9,10-dihydroanthracene-9,10-dione dihydrochloride

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.6514584757175982

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
10.292890632205888

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.271035881481104

> <JCHEM_PKA_STRONGEST_BASIC>
9.35576793666697

> <JCHEM_POLAR_SURFACE_AREA>
163.17999999999998

> <JCHEM_REFRACTIVITY>
123.53379999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000121

> <NAME>
Mitoxantrone hydrochloride

> <DRUG_DRUGBANK_ID>
DB01204

> <DRUG_NAME>
Mitoxantrone

> <CAS_NUMBER>
70476-82-3

> <UNII>
U6USW86RD0

$$$$