Mrv1909 12152018032D          

 37 42  0  0  0  0            999 V2000
   -0.3984    0.7541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    1.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    0.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    1.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4431    2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501    2.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6626    1.6421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1106    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0667   -0.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6798    0.5191    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2382   -0.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6251   -1.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8405   -1.1370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690   -0.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8844   -0.0751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.8300    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0231    2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5751    3.5217    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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 23 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16045

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C=C(C(O)=O)C2=C1C=C(C=C2)N1CCC(CC1)OCC1=C(ON=C1C1=C(Cl)C=CC=C1Cl)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H27Cl2N3O4/c1-32-14-20(28(34)35)19-8-7-17(13-24(19)32)33-11-9-18(10-12-33)36-15-21-26(31-37-27(21)16-5-6-16)25-22(29)3-2-4-23(25)30/h2-4,7-8,13-14,16,18H,5-6,9-12,15H2,1H3,(H,34,35)

> <INCHI_KEY>
RPVDFHPBGBMWID-UHFFFAOYSA-N

> <FORMULA>
C28H27Cl2N3O4

> <MOLECULAR_WEIGHT>
540.44

> <EXACT_MASS>
539.1378618

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9971930634729668

> <JCHEM_AVERAGE_POLARIZABILITY>
55.80881480693344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(4-{[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy}piperidin-1-yl)-1-methyl-1H-indole-3-carboxylic acid

> <ALOGPS_LOGP>
6.42

> <JCHEM_LOGP>
4.889045017100705

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4106958941483754

> <JCHEM_PKA_STRONGEST_BASIC>
4.407579038078257

> <JCHEM_POLAR_SURFACE_AREA>
80.73

> <JCHEM_REFRACTIVITY>
144.97299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.54e-02 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>
DB16045

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TERN-101

$$$$