Mrv0541 02231218162D          

 31 33  0  0  1  0            999 V2000
    5.5541    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.9751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.1500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3645    1.7375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7935    1.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7376    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3166    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    3.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    4.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -1.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  2  0  0  0  0
  3 31  1  0  0  0  0
  4 31  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
  8 10  1  0  0  0  0
  8 14  1  6  0  0  0
  9 11  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 24  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06274

> <DATABASE_NAME>
drugbank

> <SMILES>
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/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)/t18-,20-,25+/m0/s1

> <INCHI_KEY>
UPNUIXSCZBYVBB-JVFUWBCBSA-N

> <FORMULA>
C25H32N2O4

> <MOLECULAR_WEIGHT>
424.5326

> <EXACT_MASS>
424.236207522

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001435056459349493

> <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

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
0.8221535917533872

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06274

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Alvimopan

> <SYNONYMS>
Alvimopan; Alvimopan anhydrous; Anhydrous alvimopan

> <PRODUCTS>
Alvimopan; Entereg

> <SALTS>
Alvimopan dihydrate

$$$$