Mrv0541 02231218112D          

 34 38  0  0  0  0            999 V2000
    3.0695    0.8008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -3.9286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7987   -3.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    2.9833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -2.4397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4802    3.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    3.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7364    4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5437    4.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7748    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4986   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -1.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7225   -1.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3236   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2734   -4.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9151   -1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9787   -0.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -3.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3642   -0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4278    0.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361   -2.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361   -3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   -2.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   -3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9736   -3.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
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 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05414

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(N(CC2=CC=C(OCCN3CCCCC3)C=C2)C2=C1C=C(O)C=C2)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H32N2O3/c1-21-27-19-25(33)11-14-28(27)31(29(21)23-7-9-24(32)10-8-23)20-22-5-12-26(13-6-22)34-18-17-30-15-3-2-4-16-30/h5-14,19,32-33H,2-4,15-18,20H2,1H3

> <INCHI_KEY>
JICOGKJOQXTAIP-UHFFFAOYSA-N

> <FORMULA>
C29H32N2O3

> <MOLECULAR_WEIGHT>
456.576

> <EXACT_MASS>
456.2412929

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9785580178426896

> <JCHEM_AVERAGE_POLARIZABILITY>
52.18092713858997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)-3-methyl-1-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1H-indol-5-ol

> <ALOGPS_LOGP>
5.75

> <JCHEM_LOGP>
5.815931636846664

> <ALOGPS_LOGS>
-5.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.158981096752175

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50595033964764

> <JCHEM_PKA_STRONGEST_BASIC>
8.77122321642949

> <JCHEM_POLAR_SURFACE_AREA>
57.86

> <JCHEM_REFRACTIVITY>
137.29479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.33e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05414

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pipendoxifene

> <SYNONYMS>
Pipendoxifene

$$$$