694
  Mrv0541 02231214562D          

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    3.5341    2.9072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9247   -0.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.9247   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
T3D2861

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(C[C@](O)(C[C@@H]3O[C@H]3C[C@H](N)[C@H](O)[C@H](C)O3)C(C)=O)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H29NO10/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/t10-,14-,16-,17-,22+,27-/m0/s1

> <INCHI_KEY>
STQGQHZAVUOBTE-VGBVRHCVSA-N

> <FORMULA>
C27H29NO10

> <MOLECULAR_WEIGHT>
527.5199

> <EXACT_MASS>
527.179146153

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
52.94465268518259

> <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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.7336931410305372

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.022501103540638

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.530939095303156

> <JCHEM_PKA_STRONGEST_BASIC>
8.935714482162204

> <JCHEM_POLAR_SURFACE_AREA>
185.84

> <JCHEM_REFRACTIVITY>
132.89149999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
daunorubicin

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2861

> <NAME>
Daunorubicin

> <CAS>
20830-81-3

> <SYNONYMS>
(+)-Daunomycin; (8S-cis)-8-Acetyl-10-((3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyrannosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-1-methoxy-5,12-napthacenedione; Acetyladriamycin; Cerubidin; Cerubidine; Daunoblastin; Daunoblastina; Daunomycin; Daunorrubicina; Daunorubicina; Daunorubicine; Daunorubicinum; DaunoXome; Leukaemomycin C; Maxidauno; Rubidomycin

> <TYPES>
Organic Compound; Amine; Ether; Ester; Drug; Antineoplastic Agent; Antibiotic; Antibiotic, Antineoplastic; Metabolite; Synthetic Compound

$$$$