Mrv0541 02241218442D          

 28 30  0  0  0  0            999 V2000
   -3.3400   -3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -3.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -2.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657   -2.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607   -1.6079    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.1957   -3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400   -1.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5979   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9378   -1.3599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1957   -1.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4536   -1.5250    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.2057   -0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178   -0.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8657    0.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7621    1.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3400    0.7007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    0.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6178    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3607    1.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2885    3.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407    2.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7835    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    2.1029    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 11  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 17 22  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  2  0  0  0  0
 20 28  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  CHG  2   8  -1  14   1
M  END
> <DATABASE_ID>
CHEM023130

> <DATABASE_NAME>
chemdb

> <SMILES>
OC(=O)C1C\C(=C/C=[N+]2\C(CC3=CC(O)=C(O)C=C23)C([O-])=O)C=C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16N2O8/c21-14-6-9-5-13(18(27)28)20(12(9)7-15(14)22)2-1-8-3-10(16(23)24)19-11(4-8)17(25)26/h1-3,6-7,11,13H,4-5H2,(H5,21,22,23,24,25,26,27,28)

> <INCHI_KEY>
XHJKHSXHWJCBLX-UHFFFAOYSA-N

> <FORMULA>
C18H16N2O8

> <MOLECULAR_WEIGHT>
388.3282

> <EXACT_MASS>
388.090665498

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
37.49443411876387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-2.84317145501254

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.1406626467884036

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.548146366499302

> <JCHEM_PKA_STRONGEST_BASIC>
0.05647266614485513

> <JCHEM_POLAR_SURFACE_AREA>
170.23

> <JCHEM_REFRACTIVITY>
117.56139999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E)-1-{2-[(4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1λ⁵-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Betanidin

> <CAS>
2181-76-2

> <SYNONYMS>
Isobetanidin

$$$$