Mrv1572004221603542D          

 44 47  0  0  1  0            999 V2000
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    2.6308   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6546   -1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0836    2.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8063   -1.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9177   -1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7980    1.1977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6322   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3691    1.1977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.7743   -1.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033   -0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3691   -1.2773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5125    0.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4190   -2.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5125    2.4352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0836    1.6102    0.0000 H   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
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M  END
> <DATABASE_ID>
CHEM017383

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.[H][C@]1(N)C[C@]([H])(O[C@@]2([H])C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC=C2OC)C4=O)C(C)=O)O[C@@]([H])(C)[C@@]1([H])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/t10-,14-,16-,17-,22+,27-;/m0./s1

> <INCHI_KEY>
GUGHGUXZJWAIAS-QQYBVWGSSA-N

> <FORMULA>
C27H30ClNO10

> <MOLECULAR_WEIGHT>
563.98

> <EXACT_MASS>
563.1558239

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
53.655219348281186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-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>
1.3442495823464558

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.92633388996936

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.996109102168034

> <JCHEM_PKA_STRONGEST_BASIC>
9.174487315181425

> <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>
daunorubicin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Daunomycin hydrochloride

> <CAS>
23541-50-6

$$$$