Mrv1909 11212219132D          

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M  END
> <DATABASE_ID>
DB17149

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@@](O)(CC2=C(O)C3=C(C(O)=C12)C(=O)C1=C(C=CC=C1OC)C3=O)C(=O)CO)O[C@H]1C[C@H](N)[C@H](OCC2=CC=CC=C2)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H35NO11/c1-16-33(44-15-17-7-4-3-5-8-17)20(35)11-24(45-16)46-22-13-34(42,23(37)14-36)12-19-26(22)32(41)28-27(30(19)39)29(38)18-9-6-10-21(43-2)25(18)31(28)40/h3-10,16,20,22,24,33,36,39,41-42H,11-15,35H2,1-2H3/t16-,20-,22-,24-,33+,34-/m0/s1

> <INCHI_KEY>
FIGNGSHKNAHTSH-JJMFXPFOSA-N

> <FORMULA>
C34H35NO11

> <MOLECULAR_WEIGHT>
633.65

> <EXACT_MASS>
633.221010951

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000778477464465

> <JCHEM_AVERAGE_POLARIZABILITY>
65.59335943787347

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-5-(benzyloxy)-6-methyloxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.90628773712018

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.990654638650694

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.00654742090431

> <JCHEM_PKA_STRONGEST_BASIC>
9.343582908427331

> <JCHEM_POLAR_SURFACE_AREA>
195.07

> <JCHEM_REFRACTIVITY>
163.95749999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
berubicin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17149

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Berubicin

> <SYNONYMS>
(8s,10s)-10-((3-amino-4-o-benzyl-2,3,6-trideoxy-a-l-lyxo-hexopyranosyl)oxy)-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-7,8,9,10-tetrahydrotetracene-5,12-dione; 5,12-naphthacenedione, 10-((3-amino-2,3,6-trideoxy-4-o-(phenylmethyl)-.alpha.-l-lyxo-hexopyranosyl)oxy)-7,8,9,10-tetrahydro-6,8,11-trihydroxy-8-(hydroxyacetyl)-1-methoxy-, (8s,10s)-

> <SALTS>
Berubicin hydrochloride

$$$$