Mrv1572004221603502D          

 45 48  0  0  1  0            999 V2000
    2.0701    3.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9312    1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3602   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    0.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -2.6432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    2.4974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9312   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.2599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6457    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    0.0224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7928   -1.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    1.2599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9312   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -1.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5023   -0.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.0849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2168   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -1.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    0.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.2151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4990    0.8474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5810   -2.6720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.4974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878   -2.4526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168    0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1801   -1.2439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6457    0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6411    0.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5026    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    0.4349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.6724    0.0000 H   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
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 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
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 22 10  1  0  0  0  0
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 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
 30 16  2  0  0  0  0
 22 31  1  6  0  0  0
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 35 26  1  0  0  0  0
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 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
 10 41  1  6  0  0  0
 13 42  1  6  0  0  0
 15 43  1  6  0  0  0
 17 44  1  1  0  0  0
 22 45  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM017312

> <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(=O)CO)O[C@@]([H])(C)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO11.ClH/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;1H/t10-,13-,15-,17-,22+,27-;/m0./s1

> <INCHI_KEY>
MWWSFMDVAYGXBV-RUELKSSGSA-N

> <FORMULA>
C27H30ClNO11

> <MOLECULAR_WEIGHT>
579.98

> <EXACT_MASS>
579.1507385

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
54.65114071617846

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.526977744098988

> <ALOGPS_LOGS>
-2.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.174454775941062

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9960975145500095

> <JCHEM_PKA_STRONGEST_BASIC>
9.92618036141458

> <JCHEM_POLAR_SURFACE_AREA>
206.06999999999996

> <JCHEM_REFRACTIVITY>
134.59369999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
doxorubicin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <NAME>
Adriamycin hydrochloride

> <CAS>
25316-40-9

$$$$