Mrv1909 05081915272D          

 39 39  0  0  0  0            999 V2000
   -3.2150    0.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2162   -0.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015   -0.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849   -0.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7878    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    1.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9296    1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9310   -0.6228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6451   -0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3599   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0741   -0.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7888   -0.6205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5030   -0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.6218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.2081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3590   -0.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574    0.6168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3564    1.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    1.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0727   -0.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7879   -0.6173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0715    0.6190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -1.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5018   -0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -0.6150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9306   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043   -1.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9332   -1.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6457   -0.6128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9293    0.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3596   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5030   -0.6116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7886    0.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0741   -0.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804   -1.3366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5050   -1.3152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0  0  0  0
 18 20  1  0  0  0  0
  9 10  1  0  0  0  0
 17 21  1  0  0  0  0
  2  3  1  0  0  0  0
 21 22  1  0  0  0  0
 10 11  1  0  0  0  0
 21 23  1  6  0  0  0
  5  6  2  0  0  0  0
 22 24  1  6  0  0  0
 11 12  1  0  0  0  0
 22 25  1  0  0  0  0
  6  1  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 26 27  1  0  0  0  0
  1  2  2  0  0  0  0
 26 28  1  6  0  0  0
 13 14  1  0  0  0  0
 28 29  1  0  0  0  0
  1  7  1  0  0  0  0
 28 30  1  0  0  0  0
  4 15  1  0  0  0  0
 27 31  1  0  0  0  0
  3  4  2  0  0  0  0
 27 32  2  0  0  0  0
 15 16  1  0  0  0  0
 31 33  1  0  0  0  0
  7  8  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  6  0  0  0
  2  9  1  0  0  0  0
 18 19  1  0  0  0  0
 33 37  1  0  0  0  0
 37 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 37 38  1  0  0  0  0
 39 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09026

> <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>
UXOWGYHJODZGMF-QORCZRPOSA-N

> <FORMULA>
C30H53N3O6

> <MOLECULAR_WEIGHT>
551.7583

> <EXACT_MASS>
551.393436443

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
63.28291362966318

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.899403679417745

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.557216223829933

> <JCHEM_PKA_STRONGEST_BASIC>
9.573059550980336

> <JCHEM_POLAR_SURFACE_AREA>
146.13

> <JCHEM_REFRACTIVITY>
154.3183

> <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>
DB09026

> <SECONDARY_ACCESSION_NUMBERS>
DB01258

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Aliskiren

> <SYNONYMS>
Aliskiren; Aliskireno

> <PRODUCTS>
Aliskiren; Amturnide; Rasilez; Rasilez HCT; Sandoz Aliskiren; Tekamlo; Tekturna; Tekturna HCT; Valturna

> <SALTS>
Aliskiren hemifumarate

$$$$