Mrv1909 02202021372D          

 37 38  0  0  0  0            999 V2000
   -0.0001    2.0974    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    1.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673    0.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4119    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4119    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8995   -0.6648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -0.6648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9787   -1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3114   -1.9359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6440   -1.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -1.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2688   -2.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3692   -3.0372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3982   -3.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -2.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7555   -1.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621   -1.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7149    2.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1446    3.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    2.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5697    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2846    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8417    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    2.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4298    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1447    3.3331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8550    2.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5697    2.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179    1.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    3.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
  1 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05053

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC(=O)C(C)(C)NP(=O)(NC(C)(C)C(=O)OCC)C1=CC=C(O1)C1=C(SC(N)=N1)C(=O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H37N4O7PS/c1-10-33-19(30)23(6,7)27-36(32,28-24(8,9)20(31)34-11-2)15-13-12-14(35-15)16-17(37-21(25)26-16)18(29)22(3,4)5/h12-13H,10-11H2,1-9H3,(H2,25,26)(H2,27,28,32)

> <INCHI_KEY>
CTKZZUXRWBCFEI-UHFFFAOYSA-N

> <FORMULA>
C24H37N4O7PS

> <MOLECULAR_WEIGHT>
556.61

> <EXACT_MASS>
556.212057719

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
8.166293391842858e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
57.12905906900353

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 2-[({5-[2-amino-5-(2,2-dimethylpropanoyl)-1,3-thiazol-4-yl]furan-2-yl}[(1-ethoxy-2-methyl-1-oxopropan-2-yl)amino]phosphoryl)amino]-2-methylpropanoate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.7149999999999985

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.37582531613165

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.412404937105789

> <JCHEM_PKA_STRONGEST_BASIC>
1.9122347257330838

> <JCHEM_POLAR_SURFACE_AREA>
162.85

> <JCHEM_REFRACTIVITY>
139.40939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2',4,4'-trihydroxychalcone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05053

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
MB-07803

$$$$