Mrv0541 08221314132D          

 39 42  0  0  0  0            999 V2000
    2.3201    3.4721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -1.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1101   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    0.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3201    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    1.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1767   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2522   -0.2404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0346    2.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -1.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    0.1721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056   -1.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    0.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6555   -2.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7491    2.6471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667   -2.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378   -2.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9667    0.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5378    0.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301   -1.0942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3956    0.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6056    2.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912    0.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9883    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
 10  1  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 13  8  1  0  0  0  0
 14  7  1  0  0  0  0
 15  6  2  0  0  0  0
 16  9  1  0  0  0  0
 17  7  1  0  0  0  0
 18 12  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 16  1  0  0  0  0
 21 20  2  0  0  0  0
 22 10  1  0  0  0  0
 22 14  1  0  0  0  0
 23 12  1  0  0  0  0
 23 20  1  0  0  0  0
 24 13  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  8  1  0  0  0  0
 27  9  1  0  0  0  0
 27 11  1  0  0  0  0
 28 14  1  0  0  0  0
 29 11  2  0  0  0  0
 30 22  1  0  0  0  0
 31 23  2  0  0  0  0
 32 24  1  0  0  0  0
 33 25  2  0  0  0  0
 34 26  1  0  0  0  0
 35 27  1  0  0  0  0
 36  3  1  0  0  0  0
 36 15  1  0  0  0  0
 37 10  1  0  0  0  0
 37 17  1  0  0  0  0
 38 16  1  0  0  0  0
 38 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000665

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.COC1=CC=CC2=C1C(=O)C1=C(C(O)=C3CC(O)(CC(OC4CC(N)C(O)C(C)O4)C3=C1O)C(C)=O)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO10.ClH/c1-10-22(30)14(28)7-17(37-10)38-16-9-27(35,11(2)29)8-13-19(16)26(34)21-20(24(13)32)23(31)12-5-4-6-15(36-3)18(12)25(21)33;/h4-6,10,14,16-17,22,30,32,34-35H,7-9,28H2,1-3H3;1H

> <INCHI_KEY>
GUGHGUXZJWAIAS-UHFFFAOYSA-N

> <FORMULA>
C27H30ClNO10

> <MOLECULAR_WEIGHT>
563.981

> <EXACT_MASS>
563.155823892

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9074854180538655

> <JCHEM_AVERAGE_POLARIZABILITY>
54.301559559452855

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.3599876019072517

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.411001216867042

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.009663908260505

> <JCHEM_PKA_STRONGEST_BASIC>
10.028457797895692

> <JCHEM_POLAR_SURFACE_AREA>
185.83999999999997

> <JCHEM_REFRACTIVITY>
132.89149999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000665

> <NAME>
Daunorubicin hydrochloride

> <DRUG_DRUGBANK_ID>
DB00694

> <DRUG_NAME>
Daunorubicin

> <CAS_NUMBER>
23541-50-6

> <UNII>
UD984I04LZ

$$$$