Mrv1533004241519422D          

 26 28  0  0  0  0            999 V2000
    6.9065   -0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1740   -0.4768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790   -0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5167    0.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8217    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0892    0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    0.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -0.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2815   -1.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9764   -1.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7089   -1.2358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9388   -2.4394    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2062   -2.8189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337   -2.8841    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540   -1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8916   -0.2814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6241    0.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4896    0.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739    1.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    0.2980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122   -3.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7788   -2.7538    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3286   -3.3287    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
  3 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  CHG  4  13   1  15  -1  25  -1  26   1
M  END
> <DATABASE_ID>
CHEM016233

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].COC1=CC=CC2=C3C4=C(OCO4)C=C(C([O-])=O)C3=C(C=C12)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H11NO7.Na/c1-23-12-4-2-3-8-9(12)5-11(18(21)22)14-10(17(19)20)6-13-16(15(8)14)25-7-24-13;/h2-6H,7H2,1H3,(H,19,20);/q;+1/p-1

> <INCHI_KEY>
BQVOPWJSBBMGBR-UHFFFAOYSA-M

> <FORMULA>
C17H10NNaO7

> <MOLECULAR_WEIGHT>
363.257

> <EXACT_MASS>
363.03549595

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
31.77852438691409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaene-11-carboxylate

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.0153286286666665

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1528839169809735

> <JCHEM_PKA_STRONGEST_BASIC>
-4.509582171570138

> <JCHEM_POLAR_SURFACE_AREA>
110.96000000000001

> <JCHEM_REFRACTIVITY>
95.60230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium 6-methoxy-9-nitro-14,16-dioxatetracyclo[8.7.0.0²,⁷.0¹³,¹⁷]heptadeca-1,3,5,7,9,11,13(17)-heptaene-11-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Sodium aristolochate-I

> <CAS>
10190-99-5

$$$$