Mrv1909 08131921162D          

 56 59  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB15468

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(CC)COC(=O)C1=CC=C(NC2=NC(NC3=CC=C(C=C3)C(=O)OCC(CC)CCCC)=NC(NC3=CC=C(C=C3)C(=O)NC(C)(C)C)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)

> <INCHI_KEY>
OSCJHTSDLYVCQC-UHFFFAOYSA-N

> <FORMULA>
C44H59N7O5

> <MOLECULAR_WEIGHT>
766.0

> <EXACT_MASS>
765.457768028

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
87.6316197518637

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethylhexyl 4-[(4-{[4-(tert-butylcarbamoyl)phenyl]amino}-6-[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl)amino]benzoate

> <ALOGPS_LOGP>
8.11

> <JCHEM_LOGP>
12.392253016666665

> <ALOGPS_LOGS>
-5.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.425895480070297

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.350710036303456

> <JCHEM_PKA_STRONGEST_BASIC>
3.7286866575528492

> <JCHEM_POLAR_SURFACE_AREA>
156.45999999999998

> <JCHEM_REFRACTIVITY>
223.9459

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.13e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sundare

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15468

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Iscotrizinol

> <SYNONYMS>
Iscotrizinol

> <PRODUCTS>
Calming Days Vegan Sunscreen; Sun Project Skin-relief Suncream

$$$$