Mrv1909 05201914542D          

 30 31  0  0  1  0            999 V2000
   -1.6219   -4.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -4.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9075   -3.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -4.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1930   -5.4579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5215   -4.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359   -4.6329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504   -4.2204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5635   -3.6684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2780   -4.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1065   -4.8879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6585   -5.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860   -4.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8735   -5.6886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -5.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -4.9741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -6.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0485   -7.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1890   -6.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0317   -3.7453    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179   -2.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716   -2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5390   -3.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927   -2.7387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4528   -3.8947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6991   -4.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6129   -5.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655   -3.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011   -2.7993    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.1366   -2.0456    0.0000 N   0  5  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  2  0  0  0  0
  4  6  1  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
 11 10  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 10 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
  8 28  1  6  0  0  0
 28 29  2  0  0  0  0
 29 30  2  0  0  0  0
M  CHG  2  29   1  30  -1
M  END
> <DATABASE_ID>
DB15152

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)C(=O)OC[C@]1(O[C@H]([C@@H](C)[C@@H]1OC(=O)C(C)C)N1C=CC(N)=NC1=O)N=[N+]=[N-]

> <INCHI_IDENTIFIER>
InChI=1S/C18H26N6O6/c1-9(2)15(25)28-8-18(22-23-20)13(29-16(26)10(3)4)11(5)14(30-18)24-7-6-12(19)21-17(24)27/h6-7,9-11,13-14H,8H2,1-5H3,(H2,19,21,27)/t11-,13-,14+,18+/m0/s1

> <INCHI_KEY>
XJBILYMRFVHPJB-XJQUKVTJSA-N

> <FORMULA>
C18H26N6O6

> <MOLECULAR_WEIGHT>
422.442

> <EXACT_MASS>
422.191382581

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
41.92195819087405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R)-5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-azido-4-methyl-3-[(2-methylpropanoyl)oxy]oxolan-2-yl]methyl 2-methylpropanoate

> <ALOGPS_LOGP>
2.27

> <JCHEM_LOGP>
2.4772281076666656

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.217206271746658

> <JCHEM_PKA_STRONGEST_BASIC>
4.0802227646306735

> <JCHEM_POLAR_SURFACE_AREA>
149.95

> <JCHEM_REFRACTIVITY>
102.12289999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15152

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TMC-649128

$$$$