Mrv1909 12152018032D          

 46 51  0  0  1  0            999 V2000
   11.1529    0.5152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2654    2.6586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4404    2.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    1.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    1.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9206    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    2.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3700    2.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    3.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    2.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917    1.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2062    1.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5029    3.3731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2654    4.0876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    4.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    4.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    5.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2654    5.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6779    4.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    6.2310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    6.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7904    6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2029    7.6599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0279    7.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4404    6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9154    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7404    2.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1529    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1529    1.9441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9779    1.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 13 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  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 27  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
  4 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
  2 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16037

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C[C@@H](OC(=O)N2CCC(CC2)N2CCC3=C(NC2=O)C=CC=C3)C(=O)N2CCC(CC2)N2CCOCC2)=CC(C)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C35H47N5O6/c1-24-21-26(22-25(2)32(24)41)23-31(33(42)38-12-8-28(9-13-38)37-17-19-45-20-18-37)46-35(44)39-14-10-29(11-15-39)40-16-7-27-5-3-4-6-30(27)36-34(40)43/h3-6,21-22,28-29,31,41H,7-20,23H2,1-2H3,(H,36,43)/t31-/m1/s1

> <INCHI_KEY>
HTLWMOKBJQKDIJ-WJOKGBTCSA-N

> <FORMULA>
C35H47N5O6

> <MOLECULAR_WEIGHT>
633.79

> <EXACT_MASS>
633.352634253

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7241026618307099

> <JCHEM_AVERAGE_POLARIZABILITY>
70.12705504581595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-3-(4-hydroxy-3,5-dimethylphenyl)-1-[4-(morpholin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl 4-(2-oxo-2,3,4,5-tetrahydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
3.1127094563333335

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.103555197469692

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.222350418378108

> <JCHEM_PKA_STRONGEST_BASIC>
7.4203584284840645

> <JCHEM_POLAR_SURFACE_AREA>
114.89

> <JCHEM_REFRACTIVITY>
177.44859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.48e-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>
DB16037

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BI 44370 TA

$$$$