Mrv0541 08061320162D          

 27 29  0  0  0  0            999 V2000
    5.1404   -2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1404   -3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5694   -2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9984   -3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9984   -2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   -2.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4274   -3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4274   -2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129   -2.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -4.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8564   -3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8564   -2.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -2.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2839   -4.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7129   -4.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4396   -5.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1505   -4.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4395   -6.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5843   -2.3710    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2957   -2.7816    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5840   -1.5540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8549   -1.5539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
  7 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  6 27  1  0  0  0  0
M  CHG  2  24   1  25  -1
M  END
> <DATABASE_ID>
DBMET00036

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)CC(C1=CC=C(C=C1)[N+]([O-])=O)C1=C(O)C2=CC=CC(O)=C2OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO7/c1-10(21)9-14(11-5-7-12(8-6-11)20(25)26)16-17(23)13-3-2-4-15(22)18(13)27-19(16)24/h2-8,14,22-23H,9H2,1H3

> <INCHI_KEY>
RXFXXWMNPIVMHP-UHFFFAOYSA-N

> <FORMULA>
C19H15NO7

> <MOLECULAR_WEIGHT>
369.3249

> <EXACT_MASS>
369.084851839

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9919223999076857

> <JCHEM_AVERAGE_POLARIZABILITY>
35.38401794550403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,8-dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
3.03112623

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.77692213925683

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.9197710168849556

> <JCHEM_PKA_STRONGEST_BASIC>
-4.375347489029716

> <JCHEM_POLAR_SURFACE_AREA>
126.97000000000001

> <JCHEM_REFRACTIVITY>
95.16149999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00036

> <NAME>
6-Hydroxy-R-acenocoumarol

$$$$