Mrv1909 12152018152D          

 42 45  0  0  1  0            999 V2000
    5.2622    3.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739    3.3886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8691    2.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0808    3.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4760    2.5095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6596    1.7052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6188   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6188   -1.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   -0.9836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5063   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313   -0.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7438   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5688   -1.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3313   -2.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0938   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2688   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9502   -1.6575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4479   -2.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527   -2.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -3.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6138   -1.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6872   -2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8431    0.5559    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0527    2.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8410    1.7800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4458    2.3412    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  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 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
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  2  0  0  0  0
  8 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 33 39  1  0  0  0  0
  7 40  2  0  0  0  0
  3 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16215

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC([C@H]2O[C@H](CC(=O)N3CCC(CC(O)=O)CC3)C(=O)N(CC(C)(C)CO)C3=C2C=C(Cl)C=C3)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H39ClN2O8/c1-31(2,18-35)17-34-23-9-8-20(32)15-22(23)28(21-6-5-7-24(40-3)29(21)41-4)42-25(30(34)39)16-26(36)33-12-10-19(11-13-33)14-27(37)38/h5-9,15,19,25,28,35H,10-14,16-18H2,1-4H3,(H,37,38)/t25-,28-/m1/s1

> <INCHI_KEY>
HDGUKVZPMPJBFK-LEAFIULHSA-N

> <FORMULA>
C31H39ClN2O8

> <MOLECULAR_WEIGHT>
603.11

> <EXACT_MASS>
602.2394939

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9981023582094827

> <JCHEM_AVERAGE_POLARIZABILITY>
63.19023840831344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(1-{2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}piperidin-4-yl)acetic acid

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
2.8956771906666683

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.646319906903488

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.279092509439962

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4142998123391604

> <JCHEM_POLAR_SURFACE_AREA>
125.83999999999999

> <JCHEM_REFRACTIVITY>
156.07779999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.05e-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>
DB16215

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lapaquistat

> <SYNONYMS>
Lapaquistat

$$$$