Mrv1909 12152018172D          

 31 33  0  0  0  0            999 V2000
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   -3.5548   -2.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -3.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -2.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2693   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259   -0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4114   -0.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -1.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9265   -1.0650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6969   -2.1450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5166   -3.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7320   -3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2471   -2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826   -0.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    0.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8880   -1.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0742    0.8697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5893    1.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8947    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  4 12  1  0  0  0  0
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 21 22  1  0  0  0  0
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 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16254

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C1=CC=CC(C(C)C)=C1NC(=O)NCC1(CCCC1)C1=CC=C(C=C1)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H39N3O/c1-19(2)23-10-9-11-24(20(3)4)25(23)29-26(31)28-18-27(16-7-8-17-27)21-12-14-22(15-13-21)30(5)6/h9-15,19-20H,7-8,16-18H2,1-6H3,(H2,28,29,31)

> <INCHI_KEY>
PKKNCEXEVUFFFI-UHFFFAOYSA-N

> <FORMULA>
C27H39N3O

> <MOLECULAR_WEIGHT>
421.629

> <EXACT_MASS>
421.309312888

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007677405968524687

> <JCHEM_AVERAGE_POLARIZABILITY>
50.49872177972557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2,6-bis(propan-2-yl)phenyl]-3-({1-[4-(dimethylamino)phenyl]cyclopentyl}methyl)urea

> <ALOGPS_LOGP>
6.10

> <JCHEM_LOGP>
6.880668301333333

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.673932311727041

> <JCHEM_PKA_STRONGEST_BASIC>
4.888573702152478

> <JCHEM_POLAR_SURFACE_AREA>
44.370000000000005

> <JCHEM_REFRACTIVITY>
132.9417

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.89e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16254

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Nevanimibe

> <SYNONYMS>
Atr-101 free base; Nevanimibe

> <SALTS>
Nevanimibe hydrochloride

$$$$