Mrv1572004101616362D          

 72 75  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
DB01590

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C[C@@H](C)[C@]2([H])CC(=O)[C@H](C)\C=C(C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(C)\[C@H](C[C@]3([H])CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@@]3([H])C(=O)O2)OC)CC[C@@H](OCCO)[C@@H](C1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34-,35-,36-,38-,39+,40+,41+,43-,44+,45+,46-,48-,49+,53-/m1/s1

> <INCHI_KEY>
HKVAMNSJSFKALM-GKUWKFKPSA-N

> <FORMULA>
C53H83NO14

> <MOLECULAR_WEIGHT>
958.24

> <EXACT_MASS>
957.581356357

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_POLARIZABILITY>
106.60818282023908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,9S,12S,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

> <ALOGPS_LOGP>
5.01

> <JCHEM_LOGP>
7.403864314333335

> <ALOGPS_LOGS>
-5.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.428310667861762

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963749820946393

> <JCHEM_PKA_STRONGEST_BASIC>
-2.746132005058814

> <JCHEM_POLAR_SURFACE_AREA>
204.65999999999997

> <JCHEM_REFRACTIVITY>
261.70670000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
everolimus

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01590

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Everolimus

> <SYNONYMS>
40-O-(2-hydroxyethyl)-rapamycin; 42-O-(2-Hydroxyethyl)rapamycin; Everolimus; évérolimus

> <PRODUCTS>
Afinitor; Afinitor Disperz; Certican; Everolimus; Nat-everolimus; PMS-everolimus; Reddy-everolimus; Sandoz Everolimus; Teva-everolimus; Votubia; Zortress

$$$$