Mrv1909 05201914502D          

 36 40  0  0  1  0            999 V2000
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   -2.4692   -0.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7898   -1.4107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2915   -2.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721   -1.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2431   -0.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB15109

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC1=C(C(=O)O[C@H]2C(C)=C[C@@]34[C@H](C)C[C@@H]5[C@H]([C@H](C=C(CO)[C@@H](O)[C@]23O)C4=O)C5(C)C)C(CC)=NO1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37NO7/c1-7-18-20(19(8-2)36-29-18)25(33)35-24-13(3)11-27-14(4)9-17-21(26(17,5)6)16(23(27)32)10-15(12-30)22(31)28(24,27)34/h10-11,14,16-17,21-22,24,30-31,34H,7-9,12H2,1-6H3/t14-,16+,17-,21+,22-,24+,27+,28+/m1/s1

> <INCHI_KEY>
GLIUZQUNUNICGS-XUBYYPQFSA-N

> <FORMULA>
C28H37NO7

> <MOLECULAR_WEIGHT>
499.604

> <EXACT_MASS>
499.257002535

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
53.90036974751118

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl 3,5-diethyl-1,2-oxazole-4-carboxylate

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.706503008666666

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.015291778616229

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.133633506841843

> <JCHEM_PKA_STRONGEST_BASIC>
0.4649909564078808

> <JCHEM_POLAR_SURFACE_AREA>
130.09

> <JCHEM_REFRACTIVITY>
134.183

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15109

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ingenol disoxate

> <SYNONYMS>
Ingenol disoxate

$$$$