Mrv2304 07102321352D          

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M  END
> <DATABASE_ID>
DBSALT003285

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.[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.ClH/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;1H/t16-,20-,22-,24-,33+,34-;/m0./s1

> <INCHI_KEY>
GPMIHHFZKBVWAZ-LMMKTYIZSA-N

> <FORMULA>
C34H36ClNO11

> <MOLECULAR_WEIGHT>
670.11

> <EXACT_MASS>
669.1976887

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0007677446473209

> <JCHEM_AVERAGE_POLARIZABILITY>
65.51453950943073

> <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 hydrochloride

> <JCHEM_LOGP>
3.2612970854826275

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.925081792088815

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.480514471679118

> <JCHEM_PKA_STRONGEST_BASIC>
8.878448414959152

> <JCHEM_POLAR_SURFACE_AREA>
195.07

> <JCHEM_REFRACTIVITY>
163.95749999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
berubicin hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003285

> <NAME>
Berubicin hydrochloride

> <DRUG_DRUGBANK_ID>
DB17149

> <DRUG_NAME>
Berubicin

> <CAS_NUMBER>
293736-67-1

> <UNII>
7BA3X03948

$$$$