1177
  Mrv0541 02231215182D          

 36 40  0  0  1  0            999 V2000
    4.9340    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    0.4325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673   -2.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763    0.3875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9369   -0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185    0.4160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8185   -2.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339    2.9071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -0.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1770   -1.6920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1770   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9245   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243    0.8367    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2339    1.6616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5244    2.0822    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8053    1.6781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7957    0.8532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3763   -0.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.6952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3763   -2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907   -0.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0907   -1.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9423   -2.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8280   -2.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756   -0.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5756   -1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3436   -2.1514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221   -0.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1221   -1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  6  0  0  0
 17  1  1  6  0  0  0
  2 17  1  0  0  0  0
  2 21  1  0  0  0  0
 12  3  1  6  0  0  0
 20  4  1  1  0  0  0
  5 22  1  0  0  0  0
  6 24  1  0  0  0  0
  7 23  2  0  0  0  0
  8 29  2  0  0  0  0
  9 30  2  0  0  0  0
 19 10  1  1  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 24  1  0  0  0  0
 17 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 27  1  1  0  0  0
 22 25  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01177

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@@H]1O[C@H](C[C@H](N)[C@@H]1O)O[C@H]1C[C@@](O)(CC2=C1C(O)=C1C(=O)C3=CC=CC=C3C(=O)C1=C2O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1

> <INCHI_KEY>
XDXDZDZNSLXDNA-TZNDIEGXSA-N

> <FORMULA>
C26H27NO9

> <MOLECULAR_WEIGHT>
497.4939

> <EXACT_MASS>
497.168581467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9127043186826603

> <JCHEM_AVERAGE_POLARIZABILITY>
50.83772670564091

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7S,9S)-9-acetyl-7-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,9,11-trihydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.5205296094186107

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.420409373288853

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.03778800466669

> <JCHEM_PKA_STRONGEST_BASIC>
10.043106884033067

> <JCHEM_POLAR_SURFACE_AREA>
176.61

> <JCHEM_REFRACTIVITY>
126.4283

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01177

> <SECONDARY_ACCESSION_NUMBERS>
APRD00126

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Idarubicin

> <SYNONYMS>
(1S,3S)-3-acetyl-3,5,12-trihydroxy-6,11-dioxo-1,2,3,4,6,11-hexahydronaphthacen-1-yl 3-amino-2,3,6-trideoxy-α-L-lyxo-hexopyranoside; 4-Demethoxydaunomycin; 4-Demethoxydaunorubicin; Idarubicin; Idarubicina; Idarubicine; Idarubicinum

> <PRODUCTS>
Aj-idarubicin; Idamycin; Idamycin - Cap 10mg; Idamycin - Cap 25mg; Idamycin - Cap 5mg; Idamycin PFS; Idamycin Powder -10mg/vial; Idamycin Powder -5mg/vial; Idamycin Pws 10mg/vial; Idamycin Pws 5mg/vial; Idarubicin; Idarubicin Hydrochloride; Idarubicin Hydrochloride Injection

> <SALTS>
Idarubicin hydrochloride

$$$$