Betanidin
  Mrv2104 06072104222D          

 28 30  0  0  0  0            999 V2000
    0.8838   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1809   -3.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7329   -4.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4780   -4.9454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6710   -5.1169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1190   -4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3739   -3.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6879   -4.6754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9429   -5.4600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2400   -4.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -5.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7751   -6.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8370   -5.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -1.3653    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.6538   -0.6979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1387   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668   -1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    0.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712   -0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.0165    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5837   -1.4124    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 12  1  6  0  0  0
 12 14  2  0  0  0  0
  1 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 16 26  1  1  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
  4  3  1  0  0  0  0
M  CHG  2  15   1  27  -1
M  END
> <DATABASE_ID>
PHUB000407

> <DATABASE_NAME>
phytohub

> <SMILES>
OC(=O)[C@H]1C\C(=C\C=[N+]2\[C@H](CC3=C2C=C(O)C(O)=C3)C([O-])=O)C=C(N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/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)/t11-,13-/s2

> <INCHI_KEY>
XHJKHSXHWJCBLX-BJBPJPDTNA-N

> <FORMULA>
C18H16N2O8

> <MOLECULAR_WEIGHT>
388.332

> <EXACT_MASS>
388.090665483

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0805396196484454

> <JCHEM_AVERAGE_POLARIZABILITY>
36.92119468037287

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1Z,2R)-1-{2-[(2R,4Z)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
0.49

> <JCHEM_LOGP>
-2.8729116628602713

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.476657227635631

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.497539283971253

> <JCHEM_PKA_STRONGEST_BASIC>
1.21572394932017

> <JCHEM_POLAR_SURFACE_AREA>
170.23

> <JCHEM_REFRACTIVITY>
117.56139999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1Z,2R)-1-{2-[(2R,4Z)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5,6-dihydroxy-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$