Mrv0541 05031422042D          

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   11.4315    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.0013    2.0625    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
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    7.1447    2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7171    3.7125    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
    7.8592    7.0125    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
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M  END
> <DATABASE_ID>
DB12410

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)C[C@]([H])(O[C@]2([H])[C@]([H])(C)O[C@]([H])(C[C@]2([H])O)O[C@@]2([H])C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=CC=CC=C2C4=O)C(=O)CO)O[C@@]([H])(C)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C32H37NO13/c1-12-26(37)17(33)7-21(43-12)46-31-13(2)44-22(8-18(31)35)45-19-10-32(42,20(36)11-34)9-16-23(19)30(41)25-24(29(16)40)27(38)14-5-3-4-6-15(14)28(25)39/h3-6,12-13,17-19,21-22,26,31,34-35,37,40-42H,7-11,33H2,1-2H3/t12-,13-,17-,18-,19-,21-,22-,26+,31+,32-/m0/s1

> <INCHI_KEY>
VQHRZZISQVWPLK-UIRGBLDSSA-N

> <FORMULA>
C32H37NO13

> <MOLECULAR_WEIGHT>
643.6351

> <EXACT_MASS>
643.226490275

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9129501535919949

> <JCHEM_AVERAGE_POLARIZABILITY>
65.70719536139764

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
0.8811600291769114

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.448459103726906

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.038984845136856

> <JCHEM_PKA_STRONGEST_BASIC>
10.060658426691028

> <JCHEM_POLAR_SURFACE_AREA>
235.52999999999994

> <JCHEM_REFRACTIVITY>
157.48940000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12410

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Sabarubicin

> <SYNONYMS>
Sabarubicin

$$$$