Mrv1572004091620022D          

 33 33  0  0  0  0            999 V2000
    0.1353    3.3574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -2.1966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687   -3.0216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    0.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -2.1966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    1.9285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0541    1.5159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6252    1.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7522    2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7687    1.9285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -0.9591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1022    2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397    3.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9108   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6252   -1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6896    3.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9272    4.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1022    4.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1962   -1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3397   -3.0216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182   -2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -0.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327   -1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -3.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 22  2  0  0  0  0
  3 33  1  0  0  0  0
  4 33  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  1  0  0  0
 10 12  1  0  0  0  0
 10 16  1  6  0  0  0
 11 13  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 26  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 33  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001865

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.C[C@H]1CN(C[C@H](CC2=CC=CC=C2)C(=O)NCC(O)=O)CC[C@@]1(C)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H32N2O4.2H2O/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19;;/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30);2*1H2/t18-,20-,25+;;/m0../s1

> <INCHI_KEY>
USPVLEIQIUNQGE-DBFLIVQGSA-N

> <FORMULA>
C25H36N2O6

> <MOLECULAR_WEIGHT>
460.571

> <EXACT_MASS>
460.257336887

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
46.76843568359632

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanamido]acetic acid dihydrate

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
0.8221535917533872

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.747830001390978

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.709386630116167

> <JCHEM_PKA_STRONGEST_BASIC>
10.664563055671648

> <JCHEM_POLAR_SURFACE_AREA>
89.86999999999999

> <JCHEM_REFRACTIVITY>
120.55930000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
alvimopan dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001865

> <NAME>
Alvimopan dihydrate

> <DRUG_DRUGBANK_ID>
DB06274

> <DRUG_NAME>
Alvimopan

> <CAS_NUMBER>
170098-38-1

> <UNII>
677C126AET

$$$$