Mrv1718011271714262D          

 21 23  0  0  0  0            999 V2000
   -1.0717   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5007   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5004   -0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -2.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -1.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5003    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716    0.0000    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
  2  4  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 15 16  1  0  0  0  0
 12 15  1  0  0  0  0
 18 19  1  0  0  0  0
 14 20  2  0  0  0  0
  8 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01873

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1CCOC2CN3C=C(C(N)=O)C(=O)C(O)=C3C(=O)N12

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3O5/c1-6-2-3-21-8-5-15-4-7(12(14)19)10(17)11(18)9(15)13(20)16(6)8/h4,6,8,18H,2-3,5H2,1H3,(H2,14,19)

> <INCHI_KEY>
IORBWJQXSCJOCL-UHFFFAOYSA-N

> <FORMULA>
C13H15N3O5

> <MOLECULAR_WEIGHT>
293.279

> <EXACT_MASS>
293.101170595

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
28.590187780085593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

> <ALOGPS_LOGP>
-0.74

> <JCHEM_LOGP>
-1.1293008296666665

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.534751192997863

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.480590219861876

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5119411182072274

> <JCHEM_POLAR_SURFACE_AREA>
113.17

> <JCHEM_REFRACTIVITY>
72.82320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
11-hydroxy-7-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.0^{3,8}]tetradeca-10,13-diene-13-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01873

> <NAME>
hydrolized form of dolutegravir (M1)

$$$$