Mrv1909 12231902552D          

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M  END
> <DATABASE_ID>
DB11618

> <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(C)=NNC(=O)C1=CC=CC=C1)O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C34H35N3O10/c1-15-28(38)20(35)12-23(46-15)47-22-14-34(44,16(2)36-37-33(43)17-8-5-4-6-9-17)13-19-25(22)32(42)27-26(30(19)40)29(39)18-10-7-11-21(45-3)24(18)31(27)41/h4-11,15,20,22-23,28,38,40,42,44H,12-14,35H2,1-3H3,(H,37,43)/t15-,20-,22-,23-,28+,34-/m0/s1

> <INCHI_KEY>
FBTUMDXHSRTGRV-BJISBDEGSA-N

> <FORMULA>
C34H35N3O10

> <MOLECULAR_WEIGHT>
645.665

> <EXACT_MASS>
645.232244339

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9362814804085954

> <JCHEM_AVERAGE_POLARIZABILITY>
65.84000585666449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N'-{1-[(2S,4S)-4-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-2,5,12-trihydroxy-7-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-2-yl]ethylidene}benzohydrazide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.6598447192653936

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.10941799316731

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.203558806950095

> <JCHEM_PKA_STRONGEST_BASIC>
9.487492205840308

> <JCHEM_POLAR_SURFACE_AREA>
210.23

> <JCHEM_REFRACTIVITY>
168.48499999999987

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N''-({4-[(4R)-4-(hydroxymethyl)-1,3,2-dioxaborolan-2-yl]phenyl}methyl)guanidine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11618

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Zorubicin

> <SYNONYMS>
Benzoic acid hydrazide, 3-hydrazone with daunorubicin; Zorubicin

> <SALTS>
Zorubicin hydrochloride

$$$$