Mrv0541 05281411122D          

 24 26  0  0  0  0            999 V2000
   -4.2868    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7157    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 16  1  1  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
 18 15  1  0  0  0  0
 19  7  2  0  0  0  0
 19  8  1  0  0  0  0
 20  9  2  0  0  0  0
 20 10  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 13  1  0  0  0  0
 22 14  1  0  0  0  0
 22 16  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08954

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3

> <INCHI_KEY>
UYNVMODNBIQBMV-UHFFFAOYSA-N

> <FORMULA>
C21H27NO2

> <MOLECULAR_WEIGHT>
325.4446

> <EXACT_MASS>
325.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9872827588551424

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52432476297191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.5710014461647885

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.022389337135788

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.66631038886235

> <JCHEM_PKA_STRONGEST_BASIC>
9.025073855378915

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
98.3495

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08954

> <DRUG_GROUPS>
investigational; withdrawn

> <GENERIC_NAME>
Ifenprodil

> <SYNONYMS>
Ifenprodil; Ifenprodilum

> <INTERNATIONAL_BRANDS>
Cerocral; Furezanil; Iburonol; Linbulane; Technis; Vadilex; Vasculodil; Youajyl

> <SALTS>
Ifenprodil tartrate

$$$$