1258
  Mrv0541 02231215212D          

 39 39  0  0  1  0            999 V2000
    7.3659   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -3.9188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0818   -2.6813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9370   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3659   -2.6813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.6813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6529   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2404   -3.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0654   -1.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2 21  2  0  0  0  0
  3 29  1  0  0  0  0
  3 35  1  0  0  0  0
  4 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 34  2  0  0  0  0
  6 38  1  0  0  0  0
  6 39  1  0  0  0  0
 12  7  1  6  0  0  0
  8 21  1  0  0  0  0
  8 25  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  1  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 16 15  1  6  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 25 26  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 34  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01258

> <DATABASE_NAME>
drugbank

> <SMILES>
COCCCOC1=C(OC)C=CC(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C(C)C)C(=O)NCC(C)(C)C(N)=O)C(C)C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C30H53N3O6/c1-19(2)22(14-21-10-11-26(38-8)27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)36/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,36)(H,33,35)/t22-,23-,24-,25-/m0/s1

> <INCHI_KEY>
InChIKey=UXOWGYHJODZGMF-QORCZRPOSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
64.2483856621352

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
551.393436443

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C30H53N3O6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S,7S)-5-amino-N-(2-carbamoyl-2,2-dimethylethyl)-4-hydroxy-7-{[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl}-8-methyl-2-(propan-2-yl)nonanamide

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.1245122246666677

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MASS>
551.7583

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.899403679421049

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.557216223830451

> <JCHEM_PKA_STRONGEST_BASIC>
9.573059551687649

> <JCHEM_POLAR_SURFACE_AREA>
146.13000000000002

> <JCHEM_REFRACTIVITY>
154.31829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aliskiren

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01258

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aliskiren

> <SYNONYMS>
SPP 100

$$$$