Mrv0541 06301311492D          

 39 43  0  0  0  0            999 V2000
    7.8592    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   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
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 C   0  0  0  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
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1946    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    6.1875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    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
    7.5819    1.7754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 C   0  0  0  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
    9.2881    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    1.0181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064    1.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    6.1875    0.0000 O   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
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9692    2.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
 10  1  1  1  0  0  0
 11  4  1  0  0  0  0
 12  7  1  0  0  0  0
 13  6  1  0  0  0  0
 14  5  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  1  0  0  0  0
 17  6  1  0  0  0  0
 18 11  2  0  0  0  0
 18 14  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 22 13  1  0  0  0  0
 23 11  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  2  0  0  0  0
 24 20  1  0  0  0  0
 25 18  1  0  0  0  0
 25 21  1  0  0  0  0
 26 19  2  0  0  0  0
 26 21  1  0  0  0  0
 27  7  1  0  0  0  0
 27  8  1  0  0  0  0
 27 16  1  6  0  0  0
 13 28  1  1  0  0  0
 29  9  1  0  0  0  0
 16 30  1  1  0  0  0
 22 31  1  1  0  0  0
 32 23  2  0  0  0  0
 33 24  1  0  0  0  0
 34 25  2  0  0  0  0
 35 26  1  0  0  0  0
 27 36  1  1  0  0  0
 37  2  1  0  0  0  0
 37 14  1  0  0  0  0
 38 10  1  0  0  0  0
 38 17  1  0  0  0  0
 15 39  1  1  0  0  0
 17 39  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00647

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3C[C@](O)(C[C@H](O[C@H]4C[C@H](N)[C@H](O)[C@H](C)O4)C3=C1O)[C@@H](O)CO)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H31NO11/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/t10-,13-,15-,16-,17-,22+,27-/m0/s1

> <INCHI_KEY>
NKZRZOVSJNSBFR-FEMMEMONSA-N

> <FORMULA>
C27H31NO11

> <MOLECULAR_WEIGHT>
545.5351

> <EXACT_MASS>
545.189710839

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9381285628626572

> <JCHEM_AVERAGE_POLARIZABILITY>
55.17507759593768

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <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}-8-[(1S)-1,2-dihydroxyethyl]-6,8,11-trihydroxy-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
0.35

> <JCHEM_LOGP>
-0.04112444431778955

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.230562419291537

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.21215967121466

> <JCHEM_PKA_STRONGEST_BASIC>
9.522012104127061

> <JCHEM_POLAR_SURFACE_AREA>
209.22999999999996

> <JCHEM_REFRACTIVITY>
135.36039999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00647

> <NAME>
Doxorubicinol

> <UNII>
HUH05KI4CF

$$$$