Mrv2104 06072104222D          

 39 42  0  0  0  0            999 V2000
    1.0321    1.7791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    1.5216    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0390    2.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3143    1.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3030    2.1845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8118    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8222    2.8542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3314    3.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3899    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1274    2.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263    0.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3830    2.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1078    1.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    2.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397    1.4701    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5263   -0.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1009    3.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8153    0.9720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8084   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5333    1.3705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7982    0.1441    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8084   -1.7862    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2408   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409    0.9445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5023   -0.2783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0734   -0.2576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5263   -2.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -2.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2718    0.1201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9656    1.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -1.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3761   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -3.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9553   -3.0261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6733   -1.7862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9347   -0.3023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6733    0.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  1  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 23 29  1  6  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  1  0  0  0
 26 33  1  1  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 30 36  1  0  0  0  0
 30 37  2  0  0  0  0
 31 38  1  6  0  0  0
 32 39  1  0  0  0  0
  5  7  1  0  0  0  0
  9 12  1  0  0  0  0
 24 28  1  0  0  0  0
 26 31  1  0  0  0  0
M  CHG  2   2   1  15  -1
M  END
> <DATABASE_ID>
PHUB000429

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1O[C@@H](OC2=CC3=C(C[C@@H](C([O-])=O)\[N+]3=C/C=C3\C[C@H](NC(=C3)C(O)=O)C(O)=O)C=C2O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C24H26N2O13/c27-8-17-18(29)19(30)20(31)24(39-17)38-16-7-13-10(6-15(16)28)5-14(23(36)37)26(13)2-1-9-3-11(21(32)33)25-12(4-9)22(34)35/h1-3,6-7,12,14,17-20,24,27,29-31H,4-5,8H2,(H4,28,32,33,34,35,36,37)/t12-,14-,17+,18+,19-,20+,24+/s2

> <INCHI_KEY>
YUDKHXMQDKVDGU-RRNLVFNNNA-N

> <FORMULA>
C24H26N2O13

> <MOLECULAR_WEIGHT>
550.473

> <EXACT_MASS>
550.143488905

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0208010596667054

> <JCHEM_AVERAGE_POLARIZABILITY>
51.94343647745456

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-1,2,3,4-tetrahydropyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <ALOGPS_LOGP>
0.26

> <JCHEM_LOGP>
-5.378662464471747

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.4320429698730655

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.402262015921291

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395366047384

> <JCHEM_POLAR_SURFACE_AREA>
249.37999999999997

> <JCHEM_REFRACTIVITY>
149.70580000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1E,2S)-1-{2-[(2S,4E)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene}-5-hydroxy-6-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-2,3-dihydro-1H-1lambda5-indol-1-ylium-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$