Mrv1909 05032215482D          

 33 35  0  0  1  0            999 V2000
    0.7145   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8579   -4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -8.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0001   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7143  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -7.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4287  -11.5501    0.0000 O   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
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 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
  8 18  2  0  0  0  0
 18 19  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 23  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 31  1  6  0  0  0
 23 28  1  1  0  0  0
 24 30  1  6  0  0  0
 25 29  1  1  0  0  0
 31 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03498

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)N1C(=O)NC(N[C@@H](C)C2=CC=C(OC3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)C=C2)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N3O9/c1-9(2)24-14(25)8-13(23-21(24)31)22-10(3)11-4-6-12(7-5-11)32-20-17(28)15(26)16(27)18(33-20)19(29)30/h4-10,15-18,20,22,26-28H,1-3H3,(H,23,31)(H,29,30)/t10-,15-,16-,17+,18-,20?/m0/s1

> <INCHI_KEY>
WICFSPHCJZIHIC-GYLUAUFCSA-N

> <FORMULA>
C21H27N3O9

> <MOLECULAR_WEIGHT>
465.459

> <EXACT_MASS>
465.174729461

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000042596586976

> <JCHEM_AVERAGE_POLARIZABILITY>
45.78173644137758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{4-[(1S)-1-{[2,6-dioxo-1-(propan-2-yl)-1,2,3,6-tetrahydropyrimidin-4-yl]amino}ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
-0.037161640000000634

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.686542616944159

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.230445297181846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3673476175483636

> <JCHEM_POLAR_SURFACE_AREA>
177.89

> <JCHEM_REFRACTIVITY>
120.76809999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[(1R)-1-(4-hydroxyphenyl)ethyl]amino}-3-isopropyl-1H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03498

> <NAME>
MYK-2210 glucuronide

$$$$