Mrv1909 12152018042D          

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    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
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  3 28  1  0  0  0  0
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 28 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16080

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C([C@@H](OC2=C1C=CC(O)=C2)C1=CC=C(OCCN2CCCCC2)C=C1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H31NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19,29,31-32H,2-4,15-18H2,1H3/t29-/m0/s1

> <INCHI_KEY>
DUYNJNWVGIWJRI-LJAQVGFWSA-N

> <FORMULA>
C29H31NO4

> <MOLECULAR_WEIGHT>
457.57

> <EXACT_MASS>
457.225308482

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9504433105135769

> <JCHEM_AVERAGE_POLARIZABILITY>
51.46570399887131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(4-hydroxyphenyl)-4-methyl-2-{4-[2-(piperidin-1-yl)ethoxy]phenyl}-2H-chromen-7-ol

> <ALOGPS_LOGP>
6.12

> <JCHEM_LOGP>
4.905839928579809

> <ALOGPS_LOGS>
-5.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.354685193122158

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.391979329851479

> <JCHEM_PKA_STRONGEST_BASIC>
8.872945189177598

> <JCHEM_POLAR_SURFACE_AREA>
62.16

> <JCHEM_REFRACTIVITY>
134.92229999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-4-[(1E)-3-[4-(nitrooxy)butoxy]-3-oxoprop-1-en-1-yl]phenyl (4R)-4-[(1R,3aS,3bR,4S,5aS,7R,9aS,9bS,11aR)-4,7-dihydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl]pentanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16080

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Acolbifene

> <SYNONYMS>
Acolbifene

$$$$