Mrv1718001051815252D          

 38 42  0  0  1  0            999 V2000
    6.4302    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5403   -0.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9774    0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5901    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1530   -0.6996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  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
 11 10  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  1  0  0  0  0
 34 35  1  0  0  0  0
 11 36  1  1  0  0  0
  4 37  1  1  0  0  0
  3 38  1  1  0  0  0
M  END
> <DATABASE_ID>
DB05706

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO10/c1-11-22(30)14(28)8-17(37-11)38-16-10-27(35,6-7-29)9-13-19(16)26(34)21-20(24(13)32)23(31)12-4-3-5-15(36-2)18(12)25(21)33/h3-5,11,14,16-17,22,29-30,32,34-35H,6-10,28H2,1-2H3/t11-,14-,16-,17-,22+,27-/m0/s1

> <INCHI_KEY>
RGVRUQHYQSORBY-JIGXQNLBSA-N

> <FORMULA>
C27H31NO10

> <MOLECULAR_WEIGHT>
529.542

> <EXACT_MASS>
529.194796202

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
54.606704943542255

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
0.6583391587044484

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.200876574390026

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.209373241789974

> <JCHEM_PKA_STRONGEST_BASIC>
9.39319320800876

> <JCHEM_POLAR_SURFACE_AREA>
189.0

> <JCHEM_REFRACTIVITY>
134.26329999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8R,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyethyl)-1-methoxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05706

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
13-deoxydoxorubicin

$$$$