Mrv0541 02231217582D          

 33 36  0  0  1  0            999 V2000
   11.5296   -1.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -2.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -1.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4610    2.9440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -2.4911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    3.7286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239   -2.0786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3101   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9776   -2.4142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1171   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    2.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    3.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 11  2  1  1  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 25  1  0  0  0  0
  4 32  1  0  0  0  0
  5 30  1  0  0  0  0
  5 33  1  0  0  0  0
  6 29  2  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 19  1  0  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 10 33  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 28  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04862

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(C=CC(NC(=O)NC2=CC=CC(CNC(=O)O[C@H]3CCOC3)=C2)=C1)C1=CN=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24N4O6/c1-30-20-10-17(5-6-19(20)21-12-24-14-32-21)27-22(28)26-16-4-2-3-15(9-16)11-25-23(29)33-18-7-8-31-13-18/h2-6,9-10,12,14,18H,7-8,11,13H2,1H3,(H,25,29)(H2,26,27,28)/t18-/m0/s1

> <INCHI_KEY>
JBPUGFODGPKTDW-SFHVURJKSA-N

> <FORMULA>
C23H24N4O6

> <MOLECULAR_WEIGHT>
452.4599

> <EXACT_MASS>
452.16958452

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.0201207125975735e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
45.45995905748636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-oxolan-3-yl N-{[3-({[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]carbamoyl}amino)phenyl]methyl}carbamate

> <ALOGPS_LOGP>
1.74

> <JCHEM_LOGP>
1.9352342980000001

> <ALOGPS_LOGS>
-3.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.765243148329619

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.218904719838061

> <JCHEM_PKA_STRONGEST_BASIC>
0.5739994423221101

> <JCHEM_POLAR_SURFACE_AREA>
123.95

> <JCHEM_REFRACTIVITY>
121.39000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04862

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Merimepodib

> <SYNONYMS>
Merimepodib; MMPD

$$$$