Mrv0541 02231216542D          

 47 49  0  0  1  0            999 V2000
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    9.5822   -5.0234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0520   -4.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8742   -4.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3026   -5.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1056   -4.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1734   -4.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9345   -5.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.1091   -6.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
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  8  9  1  1  0  0  0
  9 10  1  0  0  0  0
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  3 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03395

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C35H56N6O6/c1-22(2)15-30(42)32(44)27(16-23-9-7-6-8-10-23)40-34(46)29(18-25-20-37-21-38-25)41-33(45)28(39-31(43)19-35(3,4)36)17-24-11-13-26(47-5)14-12-24/h11-14,20-23,27-30,32,42,44H,6-10,15-19,36H2,1-5H3,(H,37,38)(H,39,43)(H,40,46)(H,41,45)/t27-,28-,29-,30-,32+/m0/s1

> <INCHI_KEY>
KQXVERRYBYGQJZ-WRPDIKACSA-N

> <FORMULA>
C35H56N6O6

> <MOLECULAR_WEIGHT>
656.8557

> <EXACT_MASS>
656.426133554

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.3532662696562663

> <JCHEM_AVERAGE_POLARIZABILITY>
72.63345008603193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-amino-N-[(1S)-1-{[(1S)-1-{[(2S,3R,4S)-1-cyclohexyl-3,4-dihydroxy-6-methylheptan-2-yl]carbamoyl}-2-(1H-imidazol-5-yl)ethyl]carbamoyl}-2-(4-methoxyphenyl)ethyl]-3-methylbutanamide

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
1.7491089343333306

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.530296232954369

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.032070538056276

> <JCHEM_PKA_STRONGEST_BASIC>
9.579912115984543

> <JCHEM_POLAR_SURFACE_AREA>
191.68999999999997

> <JCHEM_REFRACTIVITY>
180.15779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03395

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03298

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Enalkiren

> <SYNONYMS>
Enalkiren; Enalkirene; Enalkirenum; Enalquireno

$$$$