Mrv1718003271818472D          

 41 44  0  0  0  0            999 V2000
    2.8484    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1347    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4210    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    0.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179    2.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7179   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1364   -0.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082   -0.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112    2.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7112   -0.0570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.8362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4249    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1386    0.6027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8523    1.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8523    1.8362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1386    2.2591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    2.4959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5442    1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5399    0.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0218    1.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0143    0.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8533    0.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940   -0.6111    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6200   -1.0011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6450   -1.8255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9436   -2.2595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2172   -1.8689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1921   -1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2262   -2.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9637   -2.9189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6560   -2.2161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    0.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2262    1.2252    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  7 10  1  0  0  0  0
  9  8  1  0  0  0  0
  5  4  2  0  0  0  0
  9 10  2  0  0  0  0
  4  1  1  0  0  0  0
 19 24  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
 10 11  1  0  0  0  0
 23 25  1  1  0  0  0
 11 20  2  0  0  0  0
 23 26  1  0  0  0  0
  5  6  1  0  0  0  0
 26 27  1  0  0  0  0
 19 12  2  0  0  0  0
 26 28  2  0  0  0  0
 12  9  1  0  0  0  0
 27 29  1  0  0  0  0
  1  2  2  0  0  0  0
 21 30  1  0  0  0  0
  8 13  2  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
  7 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3 15  1  0  0  0  0
  3  6  2  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 16  1  0  0  0  0
 33 37  1  6  0  0  0
  5  8  1  0  0  0  0
 34 38  1  6  0  0  0
 12 17  1  0  0  0  0
 35 39  1  6  0  0  0
  6  7  1  0  0  0  0
 21 40  1  6  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000060

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(OC)C=CC=C1C3=O)C(=O)CO)O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO11.ClH/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;/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3;1H/t10-,13-,15-,17-,22+,27-;/m0./s1

> <INCHI_KEY>
MWWSFMDVAYGXBV-RUELKSSGSA-N

> <FORMULA>
C27H30ClNO11

> <MOLECULAR_WEIGHT>
579.98

> <EXACT_MASS>
579.1507385

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
53.4117504492463

> <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 hydrochloride

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.5269780597779633

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.17445521825171

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996097546018111

> <JCHEM_PKA_STRONGEST_BASIC>
9.926182560363383

> <JCHEM_POLAR_SURFACE_AREA>
206.07

> <JCHEM_REFRACTIVITY>
134.59369999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxorubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000060

> <NAME>
Doxorubicin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00997

> <DRUG_NAME>
Doxorubicin

> <CAS_NUMBER>
25316-40-9

> <UNII>
82F2G7BL4E

$$$$