Mrv1652302241718322D          

 52 55  0  0  1  0            999 V2000
    2.2267    3.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2267    2.5869    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9412    2.1744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9412    1.3494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2267    0.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123    1.3494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5123    2.1744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7978    0.1119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5123   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5123   -1.1256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7978   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0833   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3456   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311   -2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601   -2.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890   -1.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -1.1256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -0.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.1119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0601    0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4890    0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746    1.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    0.9369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3368   -1.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241   -1.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7739   -0.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866    0.2737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9494   -1.8252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    0.9369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    2.5869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9703    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2559    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5414    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7953   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2078    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2078   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1453   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  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
  2  7  1  0  0  0  0
  6  8  1  6  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 28  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 15 32  1  0  0  0  0
 11 33  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 11 37  1  1  0  0  0
  4 38  1  1  0  0  0
  3 39  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 44 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 44 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002287

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.COC1=C2C(=O)C3=C(O)C4=C(C[C@](O)(C[C@@H]4O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C(=O)CO)C(O)=C3C(=O)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO11.C6H8O7/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t10-,13-,15-,17-,22+,27-;/m0./s1

> <INCHI_KEY>
INEKNBHAPBIAFK-RUELKSSGSA-N

> <FORMULA>
C33H37NO18

> <MOLECULAR_WEIGHT>
735.648

> <EXACT_MASS>
735.201063355

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
53.83653048691417

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.526977744098988

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.174454775941062

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9960975145500095

> <JCHEM_PKA_STRONGEST_BASIC>
9.92618036141458

> <JCHEM_POLAR_SURFACE_AREA>
206.07

> <JCHEM_REFRACTIVITY>
134.59369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; doxorubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002287

> <NAME>
Doxorubicin citrate

> <DRUG_DRUGBANK_ID>
DB00997

> <DRUG_NAME>
Doxorubicin

> <CAS_NUMBER>
111266-55-8

> <UNII>
AJQ2ZNG2WL

$$$$